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/pcsk9_aptamer-13ed8675/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pcsk9_aptamer-13ed8675/inputs/seq.fa: 1 curr_seq: _GGAUUAAGGAGGUGAUAUUUAUGGUCGACGAAUACGUAUUAUACUCCUCCGAAGCCUGCACGUUGCGGUGGAGGAGGAGGUAGCUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAUUAAGGAGGUGAUAUUUAUGGUCGACGAAUACGUAUUAUACUCCUCCGAAGCCUGCACGUUGCGGUGGAGGAGGAGGUAGCUA 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 86 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: 435 n_atoms_counter: 435 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 86.000000 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/pcsk9_aptamer-13ed8675/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pcsk9_aptamer-13ed8675/inputs/seq.fa: 1 curr_seq: _GGAUUAAGGAGGUGAUAUUUAUGGUCGACGAAUACGUAUUAUACUCCUCCGAAGCCUGCACGUUGCGGUGGAGGAGGAGGUAGCUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAUUAAGGAGGUGAUAUUUAUGGUCGACGAAUACGUAUUAUACUCCUCCGAAGCCUGCACGUUGCGGUGGAGGAGGAGGUAGCUA 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 86 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: 435 n_atoms_counter: 435 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 86.000000 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/pcsk9_aptamer-13ed8675/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pcsk9_aptamer-13ed8675/inputs/seq.fa: 1 curr_seq: _GGAUUAAGGAGGUGAUAUUUAUGGUCGACGAAUACGUAUUAUACUCCUCCGAAGCCUGCACGUUGCGGUGGAGGAGGAGGUAGCUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAUUAAGGAGGUGAUAUUUAUGGUCGACGAAUACGUAUUAUACUCCUCCGAAGCCUGCACGUUGCGGUGGAGGAGGAGGUAGCUA 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 86 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: 435 n_atoms_counter: 435 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 86.000000 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/pcsk9_aptamer-13ed8675/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pcsk9_aptamer-13ed8675/inputs/seq.fa: 1 curr_seq: _GGAUUAAGGAGGUGAUAUUUAUGGUCGACGAAUACGUAUUAUACUCCUCCGAAGCCUGCACGUUGCGGUGGAGGAGGAGGUAGCUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAUUAAGGAGGUGAUAUUUAUGGUCGACGAAUACGUAUUAUACUCCUCCGAAGCCUGCACGUUGCGGUGGAGGAGGAGGUAGCUA 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 86 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: 435 n_atoms_counter: 435 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 86.000000 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/pcsk9_aptamer-13ed8675/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pcsk9_aptamer-13ed8675/inputs/seq.fa: 1 curr_seq: _GGAUUAAGGAGGUGAUAUUUAUGGUCGACGAAUACGUAUUAUACUCCUCCGAAGCCUGCACGUUGCGGUGGAGGAGGAGGUAGCUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAUUAAGGAGGUGAUAUUUAUGGUCGACGAAUACGUAUUAUACUCCUCCGAAGCCUGCACGUUGCGGUGGAGGAGGAGGUAGCUA 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 86 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: 435 n_atoms_counter: 435 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 86.000000 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/pcsk9_aptamer-13ed8675/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pcsk9_aptamer-13ed8675/inputs/seq.fa: 1 curr_seq: _GGAUUAAGGAGGUGAUAUUUAUGGUCGACGAAUACGUAUUAUACUCCUCCGAAGCCUGCACGUUGCGGUGGAGGAGGAGGUAGCUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAUUAAGGAGGUGAUAUUUAUGGUCGACGAAUACGUAUUAUACUCCUCCGAAGCCUGCACGUUGCGGUGGAGGAGGAGGUAGCUA 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 86 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: 435 n_atoms_counter: 435 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 86.000000 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/pcsk9_aptamer-13ed8675/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pcsk9_aptamer-13ed8675/inputs/seq.fa: 1 curr_seq: _GGAUUAAGGAGGUGAUAUUUAUGGUCGACGAAUACGUAUUAUACUCCUCCGAAGCCUGCACGUUGCGGUGGAGGAGGAGGUAGCUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAUUAAGGAGGUGAUAUUUAUGGUCGACGAAUACGUAUUAUACUCCUCCGAAGCCUGCACGUUGCGGUGGAGGAGGAGGUAGCUA 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 86 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: 435 n_atoms_counter: 435 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 86.000000 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/pcsk9_aptamer-13ed8675/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pcsk9_aptamer-13ed8675/inputs/seq.fa: 1 curr_seq: _GGAUUAAGGAGGUGAUAUUUAUGGUCGACGAAUACGUAUUAUACUCCUCCGAAGCCUGCACGUUGCGGUGGAGGAGGAGGUAGCUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAUUAAGGAGGUGAUAUUUAUGGUCGACGAAUACGUAUUAUACUCCUCCGAAGCCUGCACGUUGCGGUGGAGGAGGAGGUAGCUA 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 86 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: 435 n_atoms_counter: 435 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 86.000000 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/pcsk9_aptamer-13ed8675/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pcsk9_aptamer-13ed8675/inputs/seq.fa: 1 curr_seq: _GGAUUAAGGAGGUGAUAUUUAUGGUCGACGAAUACGUAUUAUACUCCUCCGAAGCCUGCACGUUGCGGUGGAGGAGGAGGUAGCUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAUUAAGGAGGUGAUAUUUAUGGUCGACGAAUACGUAUUAUACUCCUCCGAAGCCUGCACGUUGCGGUGGAGGAGGAGGUAGCUA 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 86 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: 435 n_atoms_counter: 435 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 86.000000 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/pcsk9_aptamer-13ed8675/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pcsk9_aptamer-13ed8675/inputs/seq.fa: 1 curr_seq: _GGAUUAAGGAGGUGAUAUUUAUGGUCGACGAAUACGUAUUAUACUCCUCCGAAGCCUGCACGUUGCGGUGGAGGAGGAGGUAGCUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAUUAAGGAGGUGAUAUUUAUGGUCGACGAAUACGUAUUAUACUCCUCCGAAGCCUGCACGUUGCGGUGGAGGAGGAGGUAGCUA 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 86 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: 435 n_atoms_counter: 435 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 86.000000 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: -332.899921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.899921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.899921 (E_RNA) where: Base-Base interactions energy: 2.086 where: short stacking energy: 2.086 Base-Backbone interact. energy: -0.000 local terms energy: -334.986202 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -72.229 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -332.899921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.899921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.899921 (E_RNA) where: Base-Base interactions energy: 2.086 where: short stacking energy: 2.086 Base-Backbone interact. energy: -0.000 local terms energy: -334.986202 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -72.229 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: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -332.899921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.899921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.899921 (E_RNA) where: Base-Base interactions energy: 2.086 where: short stacking energy: 2.086 Base-Backbone interact. energy: -0.000 local terms energy: -334.986202 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -72.229 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -332.899921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.899921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.899921 (E_RNA) where: Base-Base interactions energy: 2.086 where: short stacking energy: 2.086 Base-Backbone interact. energy: -0.000 local terms energy: -334.986202 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -72.229 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: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -332.899921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.899921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.899921 (E_RNA) where: Base-Base interactions energy: 2.086 where: short stacking energy: 2.086 Base-Backbone interact. energy: -0.000 local terms energy: -334.986202 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -72.229 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -332.899921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.899921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.899921 (E_RNA) where: Base-Base interactions energy: 2.086 where: short stacking energy: 2.086 Base-Backbone interact. energy: -0.000 local terms energy: -334.986202 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -72.229 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: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -332.899921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.899921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.899921 (E_RNA) where: Base-Base interactions energy: 2.086 where: short stacking energy: 2.086 Base-Backbone interact. energy: -0.000 local terms energy: -334.986202 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -72.229 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: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -332.899921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.899921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.899921 (E_RNA) where: Base-Base interactions energy: 2.086 where: short stacking energy: 2.086 Base-Backbone interact. energy: -0.000 local terms energy: -334.986202 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -72.229 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -332.899921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.899921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.899921 (E_RNA) where: Base-Base interactions energy: 2.086 where: short stacking energy: 2.086 Base-Backbone interact. energy: -0.000 local terms energy: -334.986202 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -72.229 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -332.899921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.899921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.899921 (E_RNA) where: Base-Base interactions energy: 2.086 where: short stacking energy: 2.086 Base-Backbone interact. energy: -0.000 local terms energy: -334.986202 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -72.229 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -472.957786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.957786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.957786 (E_RNA) where: Base-Base interactions energy: -217.736 where: short stacking energy: -193.542 Base-Backbone interact. energy: 0.292 local terms energy: -255.513028 where: bonds (distance) C4'-P energy: -58.362 bonds (distance) P-C4' energy: -58.307 flat angles C4'-P-C4' energy: -63.195 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -38.735 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -456.081893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.081893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.081893 (E_RNA) where: Base-Base interactions energy: -207.223 where: short stacking energy: -175.824 Base-Backbone interact. energy: -0.232 local terms energy: -248.626232 where: bonds (distance) C4'-P energy: -60.906 bonds (distance) P-C4' energy: -52.296 flat angles C4'-P-C4' energy: -55.713 flat angles P-C4'-P energy: -36.028 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -416.569033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.569033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.569033 (E_RNA) where: Base-Base interactions energy: -193.968 where: short stacking energy: -176.027 Base-Backbone interact. energy: -0.255 local terms energy: -222.346144 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -52.841 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -36.377 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -386.105606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.105606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.105606 (E_RNA) where: Base-Base interactions energy: -177.718 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.406 local terms energy: -207.981943 where: bonds (distance) C4'-P energy: -50.732 bonds (distance) P-C4' energy: -50.887 flat angles C4'-P-C4' energy: -50.804 flat angles P-C4'-P energy: -28.608 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -338.923650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.923650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.923650 (E_RNA) where: Base-Base interactions energy: -11.177 where: short stacking energy: -11.177 Base-Backbone interact. energy: -0.000 local terms energy: -327.746184 where: bonds (distance) C4'-P energy: -81.304 bonds (distance) P-C4' energy: -73.745 flat angles C4'-P-C4' energy: -63.116 flat angles P-C4'-P energy: -70.994 tors. eta vs tors. theta energy: -38.587 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -339.943955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.943955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.943955 (E_RNA) where: Base-Base interactions energy: -153.620 where: short stacking energy: -137.386 Base-Backbone interact. energy: 0.525 local terms energy: -186.849529 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -20.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -338.947791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.947791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.947791 (E_RNA) where: Base-Base interactions energy: -10.105 where: short stacking energy: -10.105 Base-Backbone interact. energy: -0.000 local terms energy: -328.842881 where: bonds (distance) C4'-P energy: -80.906 bonds (distance) P-C4' energy: -73.995 flat angles C4'-P-C4' energy: -63.852 flat angles P-C4'-P energy: -71.182 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -337.897509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.897509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.897509 (E_RNA) where: Base-Base interactions energy: -9.290 where: short stacking energy: -9.290 Base-Backbone interact. energy: -0.000 local terms energy: -328.606977 where: bonds (distance) C4'-P energy: -80.310 bonds (distance) P-C4' energy: -74.259 flat angles C4'-P-C4' energy: -63.955 flat angles P-C4'-P energy: -71.247 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -338.103759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.103759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.103759 (E_RNA) where: Base-Base interactions energy: -9.497 where: short stacking energy: -9.497 Base-Backbone interact. energy: -0.000 local terms energy: -328.606977 where: bonds (distance) C4'-P energy: -80.310 bonds (distance) P-C4' energy: -74.259 flat angles C4'-P-C4' energy: -63.955 flat angles P-C4'-P energy: -71.247 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -338.967974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.967974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.967974 (E_RNA) where: Base-Base interactions energy: -10.382 where: short stacking energy: -10.382 Base-Backbone interact. energy: -0.000 local terms energy: -328.586395 where: bonds (distance) C4'-P energy: -80.310 bonds (distance) P-C4' energy: -74.259 flat angles C4'-P-C4' energy: -63.955 flat angles P-C4'-P energy: -71.247 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -516.666533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.666533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.666533 (E_RNA) where: Base-Base interactions energy: -270.794 where: short stacking energy: -213.358 Base-Backbone interact. energy: -0.467 local terms energy: -245.405352 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -59.786 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -47.927 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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -473.528016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.528016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.528016 (E_RNA) where: Base-Base interactions energy: -240.240 where: short stacking energy: -166.535 Base-Backbone interact. energy: -0.978 local terms energy: -232.309926 where: bonds (distance) C4'-P energy: -53.948 bonds (distance) P-C4' energy: -59.826 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -33.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -429.783916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.783916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.783916 (E_RNA) where: Base-Base interactions energy: -205.300 where: short stacking energy: -182.083 Base-Backbone interact. energy: -0.002 local terms energy: -224.482516 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -52.246 flat angles P-C4'-P energy: -40.798 tors. eta vs tors. theta energy: -41.934 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -400.465297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.465297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.465297 (E_RNA) where: Base-Base interactions energy: -184.824 where: short stacking energy: -157.307 Base-Backbone interact. energy: -1.575 local terms energy: -214.066808 where: bonds (distance) C4'-P energy: -53.631 bonds (distance) P-C4' energy: -56.382 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -28.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -383.595417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.595417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.595417 (E_RNA) where: Base-Base interactions energy: -167.380 where: short stacking energy: -161.897 Base-Backbone interact. energy: -0.369 local terms energy: -215.846460 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -59.831 flat angles P-C4'-P energy: -34.725 tors. eta vs tors. theta energy: -29.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -343.743346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.743346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.743346 (E_RNA) where: Base-Base interactions energy: -149.800 where: short stacking energy: -121.047 Base-Backbone interact. energy: -0.960 local terms energy: -192.983844 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -59.535 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -14.310 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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -329.589610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.589610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.589610 (E_RNA) where: Base-Base interactions energy: -152.185 where: short stacking energy: -116.045 Base-Backbone interact. energy: -0.999 local terms energy: -176.405780 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -4.896 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -290.894977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.894977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.894977 (E_RNA) where: Base-Base interactions energy: -124.698 where: short stacking energy: -81.537 Base-Backbone interact. energy: -0.999 local terms energy: -165.198119 where: bonds (distance) C4'-P energy: -51.513 bonds (distance) P-C4' energy: -50.915 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: 4.772 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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -269.838986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.838986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.838986 (E_RNA) where: Base-Base interactions energy: -99.030 where: short stacking energy: -88.648 Base-Backbone interact. energy: 1.272 local terms energy: -172.081022 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -52.165 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -4.407 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -236.958227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.958227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.958227 (E_RNA) where: Base-Base interactions energy: -106.023 where: short stacking energy: -79.415 Base-Backbone interact. energy: 1.295 local terms energy: -132.229317 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -1.511 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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -573.157553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.157553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.157553 (E_RNA) where: Base-Base interactions energy: -312.965 where: short stacking energy: -217.058 Base-Backbone interact. energy: 0.235 local terms energy: -260.427999 where: bonds (distance) C4'-P energy: -59.538 bonds (distance) P-C4' energy: -58.862 flat angles C4'-P-C4' energy: -57.144 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -549.949200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.949200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.949200 (E_RNA) where: Base-Base interactions energy: -295.537 where: short stacking energy: -192.754 Base-Backbone interact. energy: -1.046 local terms energy: -253.366181 where: bonds (distance) C4'-P energy: -53.962 bonds (distance) P-C4' energy: -61.234 flat angles C4'-P-C4' energy: -58.518 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -438.901253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.901253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.901253 (E_RNA) where: Base-Base interactions energy: -206.520 where: short stacking energy: -175.758 Base-Backbone interact. energy: 0.929 local terms energy: -233.310190 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -57.119 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -28.924 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: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -460.373415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.373415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.373415 (E_RNA) where: Base-Base interactions energy: -269.744 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.573 local terms energy: -190.056741 where: bonds (distance) C4'-P energy: -50.265 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -30.657 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: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -425.792125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.792125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.792125 (E_RNA) where: Base-Base interactions energy: -235.662 where: short stacking energy: -126.215 Base-Backbone interact. energy: -1.254 local terms energy: -188.876103 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -50.697 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -16.083 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: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -351.317026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.317026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.317026 (E_RNA) where: Base-Base interactions energy: -149.425 where: short stacking energy: -112.210 Base-Backbone interact. energy: -1.303 local terms energy: -200.588734 where: bonds (distance) C4'-P energy: -50.765 bonds (distance) P-C4' energy: -51.002 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -9.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -304.715516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.715516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.715516 (E_RNA) where: Base-Base interactions energy: -123.480 where: short stacking energy: -98.832 Base-Backbone interact. energy: -0.523 local terms energy: -180.712022 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -56.170 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -3.745 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: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -298.722218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.722218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.722218 (E_RNA) where: Base-Base interactions energy: -148.827 where: short stacking energy: -63.153 Base-Backbone interact. energy: -1.260 local terms energy: -148.635196 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: 8.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -252.314758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.314758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.314758 (E_RNA) where: Base-Base interactions energy: -75.671 where: short stacking energy: -71.377 Base-Backbone interact. energy: -0.615 local terms energy: -176.028010 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -60.305 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -5.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -238.228523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.228523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.228523 (E_RNA) where: Base-Base interactions energy: -103.053 where: short stacking energy: -86.081 Base-Backbone interact. energy: -1.222 local terms energy: -133.952835 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: 5.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -577.232903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.232903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.232903 (E_RNA) where: Base-Base interactions energy: -311.780 where: short stacking energy: -190.379 Base-Backbone interact. energy: 0.718 local terms energy: -266.170225 where: bonds (distance) C4'-P energy: -60.020 bonds (distance) P-C4' energy: -55.525 flat angles C4'-P-C4' energy: -57.739 flat angles P-C4'-P energy: -45.176 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -538.510274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.510274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.510274 (E_RNA) where: Base-Base interactions energy: -312.712 where: short stacking energy: -178.567 Base-Backbone interact. energy: -1.282 local terms energy: -224.516706 where: bonds (distance) C4'-P energy: -53.448 bonds (distance) P-C4' energy: -55.053 flat angles C4'-P-C4' energy: -50.588 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -31.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -442.217979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.217979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.217979 (E_RNA) where: Base-Base interactions energy: -226.191 where: short stacking energy: -171.415 Base-Backbone interact. energy: 0.428 local terms energy: -216.455174 where: bonds (distance) C4'-P energy: -49.410 bonds (distance) P-C4' energy: -57.347 flat angles C4'-P-C4' energy: -57.535 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -24.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -500.087858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.087858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.087858 (E_RNA) where: Base-Base interactions energy: -269.966 where: short stacking energy: -155.714 Base-Backbone interact. energy: -1.104 local terms energy: -229.018185 where: bonds (distance) C4'-P energy: -50.073 bonds (distance) P-C4' energy: -59.130 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -469.806304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.806304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.806304 (E_RNA) where: Base-Base interactions energy: -269.220 where: short stacking energy: -131.805 Base-Backbone interact. energy: -0.067 local terms energy: -200.519625 where: bonds (distance) C4'-P energy: -54.982 bonds (distance) P-C4' energy: -49.424 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -14.077 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: 5 Temperature: 1.150000 Total energy: -356.454287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.454287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.454287 (E_RNA) where: Base-Base interactions energy: -178.059 where: short stacking energy: -122.982 Base-Backbone interact. energy: -1.057 local terms energy: -177.338271 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -53.266 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -13.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -339.838747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.838747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.838747 (E_RNA) where: Base-Base interactions energy: -156.301 where: short stacking energy: -87.651 Base-Backbone interact. energy: 0.888 local terms energy: -184.425982 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -59.539 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -10.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -273.903363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.903363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.903363 (E_RNA) where: Base-Base interactions energy: -98.305 where: short stacking energy: -69.696 Base-Backbone interact. energy: -1.231 local terms energy: -174.367126 where: bonds (distance) C4'-P energy: -57.729 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: 2.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -256.330576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.330576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.330576 (E_RNA) where: Base-Base interactions energy: -103.951 where: short stacking energy: -81.146 Base-Backbone interact. energy: 1.098 local terms energy: -153.478284 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -46.695 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: 6.051 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: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -269.092807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.092807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.092807 (E_RNA) where: Base-Base interactions energy: -124.915 where: short stacking energy: -87.587 Base-Backbone interact. energy: 1.268 local terms energy: -145.445440 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: 2.070 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: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -576.992420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.992420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.992420 (E_RNA) where: Base-Base interactions energy: -308.755 where: short stacking energy: -229.057 Base-Backbone interact. energy: -0.362 local terms energy: -267.874752 where: bonds (distance) C4'-P energy: -57.594 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -60.769 flat angles P-C4'-P energy: -40.310 tors. eta vs tors. theta energy: -54.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -562.304774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.304774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.304774 (E_RNA) where: Base-Base interactions energy: -301.940 where: short stacking energy: -204.972 Base-Backbone interact. energy: -0.461 local terms energy: -259.903508 where: bonds (distance) C4'-P energy: -55.986 bonds (distance) P-C4' energy: -62.909 flat angles C4'-P-C4' energy: -56.164 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -575.480172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.480172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.480172 (E_RNA) where: Base-Base interactions energy: -320.940 where: short stacking energy: -183.111 Base-Backbone interact. energy: -0.381 local terms energy: -254.159722 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -62.224 flat angles C4'-P-C4' energy: -52.103 flat angles P-C4'-P energy: -44.559 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -511.957778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.957778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.957778 (E_RNA) where: Base-Base interactions energy: -290.608 where: short stacking energy: -150.859 Base-Backbone interact. energy: -3.796 local terms energy: -217.553280 where: bonds (distance) C4'-P energy: -57.281 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -33.909 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: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -495.347055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.347055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.347055 (E_RNA) where: Base-Base interactions energy: -282.323 where: short stacking energy: -140.102 Base-Backbone interact. energy: -1.135 local terms energy: -211.889044 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -58.321 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -311.881887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.881887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.881887 (E_RNA) where: Base-Base interactions energy: -135.386 where: short stacking energy: -113.234 Base-Backbone interact. energy: 5.426 local terms energy: -181.922511 where: bonds (distance) C4'-P energy: -61.696 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -3.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -324.659653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.659653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.659653 (E_RNA) where: Base-Base interactions energy: -175.068 where: short stacking energy: -89.391 Base-Backbone interact. energy: -2.569 local terms energy: -147.023325 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: 3.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -337.774767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.774767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.774767 (E_RNA) where: Base-Base interactions energy: -146.142 where: short stacking energy: -93.036 Base-Backbone interact. energy: -0.403 local terms energy: -191.228870 where: bonds (distance) C4'-P energy: -48.872 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -59.129 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -3.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -277.079396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.079396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.079396 (E_RNA) where: Base-Base interactions energy: -133.214 where: short stacking energy: -90.253 Base-Backbone interact. energy: -0.701 local terms energy: -143.164560 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: 5.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -242.690083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.690083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.690083 (E_RNA) where: Base-Base interactions energy: -87.804 where: short stacking energy: -75.978 Base-Backbone interact. energy: 0.870 local terms energy: -155.756851 where: bonds (distance) C4'-P energy: -53.482 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -0.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -578.370896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.370896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.370896 (E_RNA) where: Base-Base interactions energy: -336.963 where: short stacking energy: -199.344 Base-Backbone interact. energy: -0.472 local terms energy: -240.935437 where: bonds (distance) C4'-P energy: -54.396 bonds (distance) P-C4' energy: -52.022 flat angles C4'-P-C4' energy: -57.706 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -586.233679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.233679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.233679 (E_RNA) where: Base-Base interactions energy: -351.563 where: short stacking energy: -178.413 Base-Backbone interact. energy: -2.724 local terms energy: -231.947189 where: bonds (distance) C4'-P energy: -55.001 bonds (distance) P-C4' energy: -58.751 flat angles C4'-P-C4' energy: -51.231 flat angles P-C4'-P energy: -34.498 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: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -598.678774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.678774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.678774 (E_RNA) where: Base-Base interactions energy: -354.333 where: short stacking energy: -192.797 Base-Backbone interact. energy: -1.091 local terms energy: -243.255043 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -60.685 flat angles C4'-P-C4' energy: -56.796 flat angles P-C4'-P energy: -38.353 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -531.591667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.591667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.591667 (E_RNA) where: Base-Base interactions energy: -324.667 where: short stacking energy: -149.204 Base-Backbone interact. energy: -1.540 local terms energy: -205.384803 where: bonds (distance) C4'-P energy: -49.008 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -46.452 flat angles P-C4'-P energy: -41.651 tors. eta vs tors. theta energy: -24.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -485.403492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.403492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.403492 (E_RNA) where: Base-Base interactions energy: -288.675 where: short stacking energy: -134.972 Base-Backbone interact. energy: -4.274 local terms energy: -192.455356 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -54.973 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -20.945 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: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -391.061793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.061793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.061793 (E_RNA) where: Base-Base interactions energy: -196.464 where: short stacking energy: -122.628 Base-Backbone interact. energy: -2.245 local terms energy: -192.352665 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -7.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -291.676765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.676765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.676765 (E_RNA) where: Base-Base interactions energy: -105.423 where: short stacking energy: -83.687 Base-Backbone interact. energy: 0.616 local terms energy: -186.869269 where: bonds (distance) C4'-P energy: -51.723 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -11.238 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: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -286.648601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.648601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.648601 (E_RNA) where: Base-Base interactions energy: -110.358 where: short stacking energy: -107.999 Base-Backbone interact. energy: -0.562 local terms energy: -175.728754 where: bonds (distance) C4'-P energy: -47.482 bonds (distance) P-C4' energy: -51.605 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -11.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -255.798732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.798732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.798732 (E_RNA) where: Base-Base interactions energy: -95.747 where: short stacking energy: -67.412 Base-Backbone interact. energy: 0.048 local terms energy: -160.100490 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -235.444941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.444941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.444941 (E_RNA) where: Base-Base interactions energy: -102.416 where: short stacking energy: -79.014 Base-Backbone interact. energy: 1.454 local terms energy: -134.482622 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: 9.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -630.564112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.564112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.564112 (E_RNA) where: Base-Base interactions energy: -351.703 where: short stacking energy: -193.756 Base-Backbone interact. energy: -1.287 local terms energy: -277.574771 where: bonds (distance) C4'-P energy: -53.141 bonds (distance) P-C4' energy: -60.435 flat angles C4'-P-C4' energy: -67.131 flat angles P-C4'-P energy: -43.890 tors. eta vs tors. theta energy: -52.978 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: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -596.520939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.520939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.520939 (E_RNA) where: Base-Base interactions energy: -352.060 where: short stacking energy: -196.795 Base-Backbone interact. energy: -0.710 local terms energy: -243.751133 where: bonds (distance) C4'-P energy: -53.712 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -58.384 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -571.159446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.159446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.159446 (E_RNA) where: Base-Base interactions energy: -330.610 where: short stacking energy: -190.731 Base-Backbone interact. energy: -1.302 local terms energy: -239.246642 where: bonds (distance) C4'-P energy: -52.450 bonds (distance) P-C4' energy: -58.867 flat angles C4'-P-C4' energy: -56.619 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -40.649 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: 8 Temperature: 1.050000 Total energy: -604.251819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.251819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.251819 (E_RNA) where: Base-Base interactions energy: -365.006 where: short stacking energy: -189.714 Base-Backbone interact. energy: -2.178 local terms energy: -237.068034 where: bonds (distance) C4'-P energy: -55.260 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -478.843114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.843114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.843114 (E_RNA) where: Base-Base interactions energy: -273.427 where: short stacking energy: -145.860 Base-Backbone interact. energy: -2.163 local terms energy: -203.253123 where: bonds (distance) C4'-P energy: -47.945 bonds (distance) P-C4' energy: -55.283 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -27.455 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: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -409.338353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.338353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.338353 (E_RNA) where: Base-Base interactions energy: -215.916 where: short stacking energy: -128.553 Base-Backbone interact. energy: 0.055 local terms energy: -193.477380 where: bonds (distance) C4'-P energy: -51.259 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -17.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -296.144516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.144516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.144516 (E_RNA) where: Base-Base interactions energy: -101.631 where: short stacking energy: -89.185 Base-Backbone interact. energy: -0.665 local terms energy: -193.848103 where: bonds (distance) C4'-P energy: -57.677 bonds (distance) P-C4' energy: -59.191 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -6.296 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: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -297.998407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.998407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.998407 (E_RNA) where: Base-Base interactions energy: -118.532 where: short stacking energy: -85.010 Base-Backbone interact. energy: 1.813 local terms energy: -181.279848 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -57.586 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -2.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -251.765036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.765036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.765036 (E_RNA) where: Base-Base interactions energy: -115.549 where: short stacking energy: -83.590 Base-Backbone interact. energy: -1.486 local terms energy: -134.730294 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: 8.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -249.178710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.178710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.178710 (E_RNA) where: Base-Base interactions energy: -101.890 where: short stacking energy: -78.248 Base-Backbone interact. energy: -0.535 local terms energy: -146.753404 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: 5.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -657.640559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.640559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.640559 (E_RNA) where: Base-Base interactions energy: -405.873 where: short stacking energy: -204.580 Base-Backbone interact. energy: 0.137 local terms energy: -251.905021 where: bonds (distance) C4'-P energy: -51.141 bonds (distance) P-C4' energy: -63.357 flat angles C4'-P-C4' energy: -60.414 flat angles P-C4'-P energy: -26.849 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: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -688.613118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.613118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.613118 (E_RNA) where: Base-Base interactions energy: -435.586 where: short stacking energy: -239.025 Base-Backbone interact. energy: -2.284 local terms energy: -250.743898 where: bonds (distance) C4'-P energy: -56.033 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -44.493 tors. eta vs tors. theta energy: -56.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -579.822768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.822768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.822768 (E_RNA) where: Base-Base interactions energy: -354.977 where: short stacking energy: -171.732 Base-Backbone interact. energy: -2.194 local terms energy: -222.651714 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -55.169 flat angles C4'-P-C4' energy: -56.710 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -28.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -614.589832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.589832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.589832 (E_RNA) where: Base-Base interactions energy: -387.474 where: short stacking energy: -187.111 Base-Backbone interact. energy: -3.094 local terms energy: -224.022202 where: bonds (distance) C4'-P energy: -58.408 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -56.508 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -43.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -500.888155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.888155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.888155 (E_RNA) where: Base-Base interactions energy: -300.755 where: short stacking energy: -140.963 Base-Backbone interact. energy: 2.730 local terms energy: -202.863490 where: bonds (distance) C4'-P energy: -52.701 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -463.371515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.371515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.371515 (E_RNA) where: Base-Base interactions energy: -257.171 where: short stacking energy: -141.159 Base-Backbone interact. energy: 3.114 local terms energy: -209.315332 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -58.563 flat angles C4'-P-C4' energy: -55.633 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -22.144 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: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -300.048931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.048931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.048931 (E_RNA) where: Base-Base interactions energy: -109.200 where: short stacking energy: -92.732 Base-Backbone interact. energy: -1.309 local terms energy: -189.539480 where: bonds (distance) C4'-P energy: -48.862 bonds (distance) P-C4' energy: -56.465 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -7.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -290.944240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.944240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.944240 (E_RNA) where: Base-Base interactions energy: -125.252 where: short stacking energy: -97.769 Base-Backbone interact. energy: -0.875 local terms energy: -164.816577 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: 0.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -244.933905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.933905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.933905 (E_RNA) where: Base-Base interactions energy: -88.797 where: short stacking energy: -66.147 Base-Backbone interact. energy: -2.197 local terms energy: -153.940350 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -49.819 flat angles C4'-P-C4' energy: -37.355 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: 9.558 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: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -274.906274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.906274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.906274 (E_RNA) where: Base-Base interactions energy: -112.086 where: short stacking energy: -71.877 Base-Backbone interact. energy: -0.854 local terms energy: -161.966236 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: 0.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -711.870947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.870947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.870947 (E_RNA) where: Base-Base interactions energy: -449.630 where: short stacking energy: -231.757 Base-Backbone interact. energy: -0.837 local terms energy: -261.403752 where: bonds (distance) C4'-P energy: -49.699 bonds (distance) P-C4' energy: -59.089 flat angles C4'-P-C4' energy: -56.920 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -58.978 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: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -671.781006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.781006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.781006 (E_RNA) where: Base-Base interactions energy: -422.882 where: short stacking energy: -207.964 Base-Backbone interact. energy: -2.086 local terms energy: -246.812345 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -55.752 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -36.616 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: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -642.371495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.371495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.371495 (E_RNA) where: Base-Base interactions energy: -396.022 where: short stacking energy: -200.104 Base-Backbone interact. energy: -1.187 local terms energy: -245.163128 where: bonds (distance) C4'-P energy: -51.224 bonds (distance) P-C4' energy: -58.415 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -41.878 tors. eta vs tors. theta energy: -42.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -527.873910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.873910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.873910 (E_RNA) where: Base-Base interactions energy: -317.996 where: short stacking energy: -171.433 Base-Backbone interact. energy: -2.980 local terms energy: -206.897095 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -55.501 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -30.993 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: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -486.558615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.558615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.558615 (E_RNA) where: Base-Base interactions energy: -273.475 where: short stacking energy: -145.164 Base-Backbone interact. energy: -0.830 local terms energy: -212.253999 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -58.752 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -29.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -494.007852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.007852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.007852 (E_RNA) where: Base-Base interactions energy: -283.659 where: short stacking energy: -139.845 Base-Backbone interact. energy: -0.764 local terms energy: -209.584741 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -38.875 tors. eta vs tors. theta energy: -22.818 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: 10 Temperature: 1.200000 Total energy: -330.598664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.598664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.598664 (E_RNA) where: Base-Base interactions energy: -138.720 where: short stacking energy: -97.839 Base-Backbone interact. energy: -0.273 local terms energy: -191.605768 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -58.425 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -12.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -293.937941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.937941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.937941 (E_RNA) where: Base-Base interactions energy: -108.723 where: short stacking energy: -83.170 Base-Backbone interact. energy: -2.277 local terms energy: -182.937939 where: bonds (distance) C4'-P energy: -54.997 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -9.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -247.758826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.758826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.758826 (E_RNA) where: Base-Base interactions energy: -94.173 where: short stacking energy: -74.655 Base-Backbone interact. energy: 0.432 local terms energy: -154.018172 where: bonds (distance) C4'-P energy: -38.043 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: 7.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -273.743411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.743411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.743411 (E_RNA) where: Base-Base interactions energy: -98.452 where: short stacking energy: -72.843 Base-Backbone interact. energy: -1.338 local terms energy: -173.953009 where: bonds (distance) C4'-P energy: -50.505 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -9.126 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: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -716.578697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.578697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.578697 (E_RNA) where: Base-Base interactions energy: -453.801 where: short stacking energy: -219.997 Base-Backbone interact. energy: 0.648 local terms energy: -263.425994 where: bonds (distance) C4'-P energy: -58.258 bonds (distance) P-C4' energy: -56.299 flat angles C4'-P-C4' energy: -56.341 flat angles P-C4'-P energy: -37.944 tors. eta vs tors. theta energy: -54.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -717.854998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.854998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.854998 (E_RNA) where: Base-Base interactions energy: -474.148 where: short stacking energy: -213.845 Base-Backbone interact. energy: -2.031 local terms energy: -241.675504 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -57.883 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -52.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -654.862080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.862080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.862080 (E_RNA) where: Base-Base interactions energy: -415.483 where: short stacking energy: -206.946 Base-Backbone interact. energy: 0.350 local terms energy: -239.728813 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -53.870 flat angles C4'-P-C4' energy: -56.977 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -591.783779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.783779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.783779 (E_RNA) where: Base-Base interactions energy: -359.086 where: short stacking energy: -169.695 Base-Backbone interact. energy: -1.819 local terms energy: -230.878970 where: bonds (distance) C4'-P energy: -55.998 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -35.494 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: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -488.522694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.522694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.522694 (E_RNA) where: Base-Base interactions energy: -268.767 where: short stacking energy: -144.455 Base-Backbone interact. energy: -0.598 local terms energy: -219.157623 where: bonds (distance) C4'-P energy: -50.044 bonds (distance) P-C4' energy: -54.520 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -33.920 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: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -508.963251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.963251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.963251 (E_RNA) where: Base-Base interactions energy: -298.029 where: short stacking energy: -151.419 Base-Backbone interact. energy: -0.877 local terms energy: -210.056302 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -55.504 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -22.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -372.167958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.167958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.167958 (E_RNA) where: Base-Base interactions energy: -203.443 where: short stacking energy: -119.710 Base-Backbone interact. energy: -0.006 local terms energy: -168.719873 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -14.753 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: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -274.381899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.381899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.381899 (E_RNA) where: Base-Base interactions energy: -123.251 where: short stacking energy: -92.813 Base-Backbone interact. energy: -0.116 local terms energy: -151.014391 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: 5.761 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: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -271.323060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.323060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.323060 (E_RNA) where: Base-Base interactions energy: -98.870 where: short stacking energy: -76.810 Base-Backbone interact. energy: 0.241 local terms energy: -172.694716 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -48.805 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -4.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -238.533186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.533186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.533186 (E_RNA) where: Base-Base interactions energy: -76.851 where: short stacking energy: -51.467 Base-Backbone interact. energy: -1.578 local terms energy: -160.103687 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -52.782 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: 8.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -725.372944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.372944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.372944 (E_RNA) where: Base-Base interactions energy: -457.369 where: short stacking energy: -243.362 Base-Backbone interact. energy: -1.329 local terms energy: -266.674727 where: bonds (distance) C4'-P energy: -55.941 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -57.532 flat angles P-C4'-P energy: -43.865 tors. eta vs tors. theta energy: -63.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -673.007794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.007794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.007794 (E_RNA) where: Base-Base interactions energy: -422.708 where: short stacking energy: -212.108 Base-Backbone interact. energy: -3.035 local terms energy: -247.265132 where: bonds (distance) C4'-P energy: -63.049 bonds (distance) P-C4' energy: -48.390 flat angles C4'-P-C4' energy: -54.946 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -52.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -657.820684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.820684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.820684 (E_RNA) where: Base-Base interactions energy: -391.054 where: short stacking energy: -201.264 Base-Backbone interact. energy: -0.244 local terms energy: -266.522428 where: bonds (distance) C4'-P energy: -54.873 bonds (distance) P-C4' energy: -65.446 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -55.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -566.452065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.452065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.452065 (E_RNA) where: Base-Base interactions energy: -345.430 where: short stacking energy: -161.096 Base-Backbone interact. energy: -2.383 local terms energy: -218.638792 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -55.876 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -550.574600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.574600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.574600 (E_RNA) where: Base-Base interactions energy: -324.974 where: short stacking energy: -158.405 Base-Backbone interact. energy: -1.590 local terms energy: -224.011011 where: bonds (distance) C4'-P energy: -51.344 bonds (distance) P-C4' energy: -56.708 flat angles C4'-P-C4' energy: -52.499 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -32.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -469.426772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.426772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.426772 (E_RNA) where: Base-Base interactions energy: -252.258 where: short stacking energy: -129.973 Base-Backbone interact. energy: -0.880 local terms energy: -216.288448 where: bonds (distance) C4'-P energy: -54.038 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -21.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -421.875318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.875318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.875318 (E_RNA) where: Base-Base interactions energy: -210.036 where: short stacking energy: -130.858 Base-Backbone interact. energy: 0.408 local terms energy: -212.247083 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -54.465 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -37.268 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: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -307.030562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.030562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.030562 (E_RNA) where: Base-Base interactions energy: -147.245 where: short stacking energy: -73.083 Base-Backbone interact. energy: -1.584 local terms energy: -158.201617 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: 0.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -264.631957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.631957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.631957 (E_RNA) where: Base-Base interactions energy: -84.813 where: short stacking energy: -74.078 Base-Backbone interact. energy: -0.369 local terms energy: -179.449697 where: bonds (distance) C4'-P energy: -51.901 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -0.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -250.868676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.868676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.868676 (E_RNA) where: Base-Base interactions energy: -105.308 where: short stacking energy: -75.880 Base-Backbone interact. energy: 1.838 local terms energy: -147.399631 where: bonds (distance) C4'-P energy: -49.855 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: 7.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -760.451603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.451603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.451603 (E_RNA) where: Base-Base interactions energy: -482.700 where: short stacking energy: -228.901 Base-Backbone interact. energy: -2.864 local terms energy: -274.888418 where: bonds (distance) C4'-P energy: -60.187 bonds (distance) P-C4' energy: -55.617 flat angles C4'-P-C4' energy: -58.493 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -61.075 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: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -689.650068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.650068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.650068 (E_RNA) where: Base-Base interactions energy: -433.619 where: short stacking energy: -219.737 Base-Backbone interact. energy: -2.080 local terms energy: -253.950442 where: bonds (distance) C4'-P energy: -52.376 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -41.014 tors. eta vs tors. theta energy: -61.558 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: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -672.101922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.101922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.101922 (E_RNA) where: Base-Base interactions energy: -430.451 where: short stacking energy: -203.393 Base-Backbone interact. energy: -2.041 local terms energy: -239.609794 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -38.499 tors. eta vs tors. theta energy: -49.174 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: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -598.733597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.733597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.733597 (E_RNA) where: Base-Base interactions energy: -351.201 where: short stacking energy: -189.587 Base-Backbone interact. energy: -3.109 local terms energy: -244.423123 where: bonds (distance) C4'-P energy: -52.967 bonds (distance) P-C4' energy: -54.642 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -38.808 tors. eta vs tors. theta energy: -50.826 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: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -532.672147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.672147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.672147 (E_RNA) where: Base-Base interactions energy: -336.762 where: short stacking energy: -157.022 Base-Backbone interact. energy: -3.706 local terms energy: -192.204394 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -25.439 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: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -455.245932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.245932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.245932 (E_RNA) where: Base-Base interactions energy: -238.507 where: short stacking energy: -140.537 Base-Backbone interact. energy: -1.099 local terms energy: -215.639184 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -57.788 flat angles C4'-P-C4' energy: -57.727 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -30.324 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: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -405.555298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.555298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.555298 (E_RNA) where: Base-Base interactions energy: -232.951 where: short stacking energy: -123.699 Base-Backbone interact. energy: 1.221 local terms energy: -173.824980 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -22.497 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: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -315.963704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.963704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.963704 (E_RNA) where: Base-Base interactions energy: -155.581 where: short stacking energy: -108.262 Base-Backbone interact. energy: 1.301 local terms energy: -161.683062 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -6.792 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: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -334.595364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.595364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.595364 (E_RNA) where: Base-Base interactions energy: -180.786 where: short stacking energy: -116.513 Base-Backbone interact. energy: -1.003 local terms energy: -152.806589 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -3.088 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: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -237.016870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.016870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.016870 (E_RNA) where: Base-Base interactions energy: -91.970 where: short stacking energy: -66.276 Base-Backbone interact. energy: 0.819 local terms energy: -145.866322 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -40.437 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: 5.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -785.997351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.997351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.997351 (E_RNA) where: Base-Base interactions energy: -501.845 where: short stacking energy: -243.110 Base-Backbone interact. energy: -1.083 local terms energy: -283.068653 where: bonds (distance) C4'-P energy: -56.823 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -69.413 flat angles P-C4'-P energy: -38.136 tors. eta vs tors. theta energy: -67.505 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: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -707.718567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.718567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.718567 (E_RNA) where: Base-Base interactions energy: -455.937 where: short stacking energy: -235.721 Base-Backbone interact. energy: 2.894 local terms energy: -254.676069 where: bonds (distance) C4'-P energy: -49.499 bonds (distance) P-C4' energy: -54.653 flat angles C4'-P-C4' energy: -48.553 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -62.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -631.846144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.846144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.846144 (E_RNA) where: Base-Base interactions energy: -401.486 where: short stacking energy: -193.662 Base-Backbone interact. energy: -0.106 local terms energy: -230.254053 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -56.191 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -595.139559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.139559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.139559 (E_RNA) where: Base-Base interactions energy: -370.737 where: short stacking energy: -193.559 Base-Backbone interact. energy: -0.367 local terms energy: -224.036161 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -56.952 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -573.845009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.845009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.845009 (E_RNA) where: Base-Base interactions energy: -362.045 where: short stacking energy: -166.225 Base-Backbone interact. energy: 1.954 local terms energy: -213.754076 where: bonds (distance) C4'-P energy: -49.295 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -29.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -442.591977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.591977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.591977 (E_RNA) where: Base-Base interactions energy: -248.105 where: short stacking energy: -138.539 Base-Backbone interact. energy: -0.731 local terms energy: -193.756269 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -58.547 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -17.641 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: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -459.478023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.478023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.478023 (E_RNA) where: Base-Base interactions energy: -269.451 where: short stacking energy: -160.677 Base-Backbone interact. energy: 0.104 local terms energy: -190.130254 where: bonds (distance) C4'-P energy: -51.084 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -17.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -321.600717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.600717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.600717 (E_RNA) where: Base-Base interactions energy: -140.571 where: short stacking energy: -95.628 Base-Backbone interact. energy: -0.452 local terms energy: -180.577957 where: bonds (distance) C4'-P energy: -50.974 bonds (distance) P-C4' energy: -53.797 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -8.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -327.531146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.531146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.531146 (E_RNA) where: Base-Base interactions energy: -174.741 where: short stacking energy: -110.379 Base-Backbone interact. energy: 3.632 local terms energy: -156.421831 where: bonds (distance) C4'-P energy: -51.170 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -7.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -263.685931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.685931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.685931 (E_RNA) where: Base-Base interactions energy: -121.782 where: short stacking energy: -87.864 Base-Backbone interact. energy: -1.792 local terms energy: -140.111649 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -50.896 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: 2.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -789.550985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.550985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.550985 (E_RNA) where: Base-Base interactions energy: -511.972 where: short stacking energy: -231.507 Base-Backbone interact. energy: -1.839 local terms energy: -275.739511 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -56.001 flat angles C4'-P-C4' energy: -68.132 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -66.075 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: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -709.963569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.963569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.963569 (E_RNA) where: Base-Base interactions energy: -432.477 where: short stacking energy: -226.573 Base-Backbone interact. energy: -0.452 local terms energy: -277.034920 where: bonds (distance) C4'-P energy: -52.455 bonds (distance) P-C4' energy: -56.686 flat angles C4'-P-C4' energy: -59.863 flat angles P-C4'-P energy: -40.385 tors. eta vs tors. theta energy: -67.645 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: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -662.511760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.511760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.511760 (E_RNA) where: Base-Base interactions energy: -418.526 where: short stacking energy: -200.390 Base-Backbone interact. energy: -2.534 local terms energy: -241.451298 where: bonds (distance) C4'-P energy: -62.516 bonds (distance) P-C4' energy: -52.621 flat angles C4'-P-C4' energy: -49.940 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -608.947726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.947726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.947726 (E_RNA) where: Base-Base interactions energy: -376.698 where: short stacking energy: -189.592 Base-Backbone interact. energy: -2.974 local terms energy: -229.275656 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -53.183 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -49.558 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: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -662.403852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.403852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.403852 (E_RNA) where: Base-Base interactions energy: -417.943 where: short stacking energy: -175.293 Base-Backbone interact. energy: -1.240 local terms energy: -243.220353 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -57.919 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -42.124 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: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -510.749512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.749512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.749512 (E_RNA) where: Base-Base interactions energy: -292.371 where: short stacking energy: -151.351 Base-Backbone interact. energy: -0.061 local terms energy: -218.317262 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -61.945 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -20.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -473.967098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.967098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.967098 (E_RNA) where: Base-Base interactions energy: -277.688 where: short stacking energy: -154.560 Base-Backbone interact. energy: -2.628 local terms energy: -193.650552 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -30.594 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: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -368.275140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.275140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.275140 (E_RNA) where: Base-Base interactions energy: -192.413 where: short stacking energy: -124.114 Base-Backbone interact. energy: -0.635 local terms energy: -175.227924 where: bonds (distance) C4'-P energy: -49.918 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -15.663 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: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -296.730094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.730094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.730094 (E_RNA) where: Base-Base interactions energy: -138.424 where: short stacking energy: -73.898 Base-Backbone interact. energy: 0.575 local terms energy: -158.881491 where: bonds (distance) C4'-P energy: -53.787 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: 3.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -247.908656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.908656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.908656 (E_RNA) where: Base-Base interactions energy: -110.303 where: short stacking energy: -73.460 Base-Backbone interact. energy: 0.100 local terms energy: -137.705517 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -54.693 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: 3.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -773.086478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.086478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.086478 (E_RNA) where: Base-Base interactions energy: -500.285 where: short stacking energy: -252.754 Base-Backbone interact. energy: -1.150 local terms energy: -271.651981 where: bonds (distance) C4'-P energy: -50.158 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -62.184 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -68.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -719.735451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.735451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.735451 (E_RNA) where: Base-Base interactions energy: -451.051 where: short stacking energy: -232.559 Base-Backbone interact. energy: 1.019 local terms energy: -269.703824 where: bonds (distance) C4'-P energy: -57.607 bonds (distance) P-C4' energy: -57.993 flat angles C4'-P-C4' energy: -58.214 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -64.029 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: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -673.780521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.780521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.780521 (E_RNA) where: Base-Base interactions energy: -427.781 where: short stacking energy: -224.420 Base-Backbone interact. energy: -0.907 local terms energy: -245.091929 where: bonds (distance) C4'-P energy: -46.843 bonds (distance) P-C4' energy: -53.765 flat angles C4'-P-C4' energy: -55.482 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -53.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -639.853581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.853581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.853581 (E_RNA) where: Base-Base interactions energy: -419.380 where: short stacking energy: -181.546 Base-Backbone interact. energy: -2.223 local terms energy: -218.251031 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -58.695 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -663.389095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.389095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.389095 (E_RNA) where: Base-Base interactions energy: -429.522 where: short stacking energy: -197.615 Base-Backbone interact. energy: -1.780 local terms energy: -232.087037 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -59.811 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -48.309 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: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -486.201936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.201936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.201936 (E_RNA) where: Base-Base interactions energy: -302.208 where: short stacking energy: -150.439 Base-Backbone interact. energy: 0.454 local terms energy: -184.447698 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -57.350 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -13.467 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: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -459.738239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.738239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.738239 (E_RNA) where: Base-Base interactions energy: -254.814 where: short stacking energy: -138.018 Base-Backbone interact. energy: 1.115 local terms energy: -206.039596 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -52.792 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -25.032 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: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -376.027430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.027430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.027430 (E_RNA) where: Base-Base interactions energy: -189.968 where: short stacking energy: -125.044 Base-Backbone interact. energy: -0.871 local terms energy: -185.188379 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -19.170 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: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -300.316988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.316988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.316988 (E_RNA) where: Base-Base interactions energy: -120.510 where: short stacking energy: -77.963 Base-Backbone interact. energy: -0.365 local terms energy: -179.442795 where: bonds (distance) C4'-P energy: -52.123 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -12.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -244.002897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.002897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.002897 (E_RNA) where: Base-Base interactions energy: -78.538 where: short stacking energy: -53.126 Base-Backbone interact. energy: -1.132 local terms energy: -164.332823 where: bonds (distance) C4'-P energy: -49.024 bonds (distance) P-C4' energy: -51.196 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: 10.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -792.568592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.568592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.568592 (E_RNA) where: Base-Base interactions energy: -520.849 where: short stacking energy: -234.799 Base-Backbone interact. energy: -0.747 local terms energy: -270.971967 where: bonds (distance) C4'-P energy: -49.349 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -65.262 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -68.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -729.869340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.869340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.869340 (E_RNA) where: Base-Base interactions energy: -463.286 where: short stacking energy: -215.971 Base-Backbone interact. energy: -1.085 local terms energy: -265.498255 where: bonds (distance) C4'-P energy: -56.218 bonds (distance) P-C4' energy: -52.063 flat angles C4'-P-C4' energy: -58.773 flat angles P-C4'-P energy: -41.226 tors. eta vs tors. theta energy: -57.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -676.053006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.053006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.053006 (E_RNA) where: Base-Base interactions energy: -426.563 where: short stacking energy: -209.698 Base-Backbone interact. energy: -0.658 local terms energy: -248.832740 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -54.121 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -38.708 tors. eta vs tors. theta energy: -54.509 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: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -717.674166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.674166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.674166 (E_RNA) where: Base-Base interactions energy: -476.975 where: short stacking energy: -205.220 Base-Backbone interact. energy: -1.133 local terms energy: -239.566826 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -53.389 flat angles C4'-P-C4' energy: -57.294 flat angles P-C4'-P energy: -39.363 tors. eta vs tors. theta energy: -41.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -618.758476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.758476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.758476 (E_RNA) where: Base-Base interactions energy: -400.358 where: short stacking energy: -187.944 Base-Backbone interact. energy: 3.543 local terms energy: -221.943407 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -34.395 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: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -479.220585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.220585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.220585 (E_RNA) where: Base-Base interactions energy: -281.200 where: short stacking energy: -140.777 Base-Backbone interact. energy: -2.219 local terms energy: -195.801134 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -25.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -442.636028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.636028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.636028 (E_RNA) where: Base-Base interactions energy: -253.785 where: short stacking energy: -146.317 Base-Backbone interact. energy: -2.669 local terms energy: -186.181580 where: bonds (distance) C4'-P energy: -50.092 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -49.950 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -19.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -382.414176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.414176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.414176 (E_RNA) where: Base-Base interactions energy: -209.972 where: short stacking energy: -106.055 Base-Backbone interact. energy: 3.549 local terms energy: -175.990650 where: bonds (distance) C4'-P energy: -54.721 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: 1.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -257.352991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.352991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.352991 (E_RNA) where: Base-Base interactions energy: -106.470 where: short stacking energy: -82.410 Base-Backbone interact. energy: -1.673 local terms energy: -149.209966 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: 4.097 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: 17 Temperature: 1.350000 Total energy: -241.107596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.107596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.107596 (E_RNA) where: Base-Base interactions energy: -102.112 where: short stacking energy: -57.640 Base-Backbone interact. energy: 3.322 local terms energy: -142.317245 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: 4.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -790.481009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.481009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.481009 (E_RNA) where: Base-Base interactions energy: -517.981 where: short stacking energy: -242.017 Base-Backbone interact. energy: 0.104 local terms energy: -272.604110 where: bonds (distance) C4'-P energy: -54.398 bonds (distance) P-C4' energy: -55.852 flat angles C4'-P-C4' energy: -58.268 flat angles P-C4'-P energy: -39.323 tors. eta vs tors. theta energy: -64.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -768.083598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.083598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.083598 (E_RNA) where: Base-Base interactions energy: -493.319 where: short stacking energy: -235.841 Base-Backbone interact. energy: -1.252 local terms energy: -273.512887 where: bonds (distance) C4'-P energy: -58.592 bonds (distance) P-C4' energy: -53.800 flat angles C4'-P-C4' energy: -53.784 flat angles P-C4'-P energy: -41.289 tors. eta vs tors. theta energy: -66.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -806.893244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.893244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.893244 (E_RNA) where: Base-Base interactions energy: -541.376 where: short stacking energy: -241.260 Base-Backbone interact. energy: 4.880 local terms energy: -270.397051 where: bonds (distance) C4'-P energy: -55.322 bonds (distance) P-C4' energy: -56.172 flat angles C4'-P-C4' energy: -57.885 flat angles P-C4'-P energy: -41.206 tors. eta vs tors. theta energy: -59.812 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: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -689.033504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.033504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.033504 (E_RNA) where: Base-Base interactions energy: -443.349 where: short stacking energy: -234.010 Base-Backbone interact. energy: 1.250 local terms energy: -246.934196 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -58.705 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -56.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -601.793208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.793208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.793208 (E_RNA) where: Base-Base interactions energy: -371.176 where: short stacking energy: -178.587 Base-Backbone interact. energy: -1.843 local terms energy: -228.773489 where: bonds (distance) C4'-P energy: -51.206 bonds (distance) P-C4' energy: -56.736 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -462.414945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.414945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.414945 (E_RNA) where: Base-Base interactions energy: -267.507 where: short stacking energy: -145.957 Base-Backbone interact. energy: 0.729 local terms energy: -195.636380 where: bonds (distance) C4'-P energy: -46.585 bonds (distance) P-C4' energy: -55.953 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -19.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -467.705327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.705327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.705327 (E_RNA) where: Base-Base interactions energy: -265.680 where: short stacking energy: -137.575 Base-Backbone interact. energy: -1.176 local terms energy: -200.849184 where: bonds (distance) C4'-P energy: -48.659 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -21.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -397.996434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.996434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.996434 (E_RNA) where: Base-Base interactions energy: -211.008 where: short stacking energy: -110.297 Base-Backbone interact. energy: -2.648 local terms energy: -184.341046 where: bonds (distance) C4'-P energy: -48.732 bonds (distance) P-C4' energy: -50.919 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -12.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -275.770825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.770825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.770825 (E_RNA) where: Base-Base interactions energy: -109.453 where: short stacking energy: -70.663 Base-Backbone interact. energy: -1.958 local terms energy: -164.360754 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -47.017 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: 4.493 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: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -226.837099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.837099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.837099 (E_RNA) where: Base-Base interactions energy: -101.966 where: short stacking energy: -58.384 Base-Backbone interact. energy: -1.212 local terms energy: -123.659182 where: bonds (distance) C4'-P energy: -53.023 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: 19.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -784.463970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.463970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.463970 (E_RNA) where: Base-Base interactions energy: -522.108 where: short stacking energy: -221.332 Base-Backbone interact. energy: -0.133 local terms energy: -262.222509 where: bonds (distance) C4'-P energy: -59.749 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -63.172 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -54.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -809.875587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.875587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.875587 (E_RNA) where: Base-Base interactions energy: -546.757 where: short stacking energy: -225.138 Base-Backbone interact. energy: 0.329 local terms energy: -263.447348 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -54.721 flat angles C4'-P-C4' energy: -59.204 flat angles P-C4'-P energy: -36.803 tors. eta vs tors. theta energy: -63.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -762.645030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.645030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.645030 (E_RNA) where: Base-Base interactions energy: -496.841 where: short stacking energy: -243.475 Base-Backbone interact. energy: -0.158 local terms energy: -265.646147 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -53.048 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -42.221 tors. eta vs tors. theta energy: -73.893 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: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -683.847226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.847226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.847226 (E_RNA) where: Base-Base interactions energy: -412.978 where: short stacking energy: -207.060 Base-Backbone interact. energy: -2.328 local terms energy: -268.541154 where: bonds (distance) C4'-P energy: -53.406 bonds (distance) P-C4' energy: -56.758 flat angles C4'-P-C4' energy: -64.891 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -59.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -593.515310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.515310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.515310 (E_RNA) where: Base-Base interactions energy: -359.464 where: short stacking energy: -183.923 Base-Backbone interact. energy: 0.463 local terms energy: -234.513792 where: bonds (distance) C4'-P energy: -51.859 bonds (distance) P-C4' energy: -50.993 flat angles C4'-P-C4' energy: -53.862 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -479.964815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.964815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.964815 (E_RNA) where: Base-Base interactions energy: -260.483 where: short stacking energy: -133.988 Base-Backbone interact. energy: -0.810 local terms energy: -218.672077 where: bonds (distance) C4'-P energy: -56.092 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -56.654 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -21.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -423.017567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.017567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.017567 (E_RNA) where: Base-Base interactions energy: -217.654 where: short stacking energy: -105.624 Base-Backbone interact. energy: -1.011 local terms energy: -204.352757 where: bonds (distance) C4'-P energy: -49.501 bonds (distance) P-C4' energy: -54.923 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -22.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -350.894546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.894546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.894546 (E_RNA) where: Base-Base interactions energy: -178.845 where: short stacking energy: -84.186 Base-Backbone interact. energy: 4.475 local terms energy: -176.524873 where: bonds (distance) C4'-P energy: -55.767 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -0.289 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: 19 Temperature: 1.300000 Total energy: -342.200905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.200905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.200905 (E_RNA) where: Base-Base interactions energy: -153.129 where: short stacking energy: -90.766 Base-Backbone interact. energy: -2.608 local terms energy: -186.464571 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -15.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -233.969425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.969425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.969425 (E_RNA) where: Base-Base interactions energy: -74.074 where: short stacking energy: -41.685 Base-Backbone interact. energy: 2.114 local terms energy: -162.009004 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -55.291 flat angles C4'-P-C4' energy: -47.855 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: 21.415 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: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -834.761786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.761786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.761786 (E_RNA) where: Base-Base interactions energy: -576.262 where: short stacking energy: -235.537 Base-Backbone interact. energy: -0.880 local terms energy: -257.619786 where: bonds (distance) C4'-P energy: -51.537 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -58.502 flat angles P-C4'-P energy: -41.592 tors. eta vs tors. theta energy: -55.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -766.450939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.450939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.450939 (E_RNA) where: Base-Base interactions energy: -509.191 where: short stacking energy: -205.026 Base-Backbone interact. energy: -1.472 local terms energy: -255.787882 where: bonds (distance) C4'-P energy: -58.752 bonds (distance) P-C4' energy: -56.281 flat angles C4'-P-C4' energy: -57.943 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -53.157 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: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -717.616118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.616118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.616118 (E_RNA) where: Base-Base interactions energy: -463.149 where: short stacking energy: -225.977 Base-Backbone interact. energy: 0.566 local terms energy: -255.033017 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -60.821 flat angles C4'-P-C4' energy: -57.522 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -59.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -672.671304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.671304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.671304 (E_RNA) where: Base-Base interactions energy: -418.634 where: short stacking energy: -211.474 Base-Backbone interact. energy: -1.798 local terms energy: -252.239475 where: bonds (distance) C4'-P energy: -51.341 bonds (distance) P-C4' energy: -58.579 flat angles C4'-P-C4' energy: -56.624 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -545.310979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.310979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.310979 (E_RNA) where: Base-Base interactions energy: -327.027 where: short stacking energy: -180.270 Base-Backbone interact. energy: 1.227 local terms energy: -219.510568 where: bonds (distance) C4'-P energy: -50.468 bonds (distance) P-C4' energy: -56.184 flat angles C4'-P-C4' energy: -50.301 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -493.932884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.932884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.932884 (E_RNA) where: Base-Base interactions energy: -269.818 where: short stacking energy: -161.599 Base-Backbone interact. energy: -1.126 local terms energy: -222.988448 where: bonds (distance) C4'-P energy: -57.298 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -55.171 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -30.553 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: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -413.971663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.971663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.971663 (E_RNA) where: Base-Base interactions energy: -229.955 where: short stacking energy: -133.492 Base-Backbone interact. energy: -1.089 local terms energy: -182.927775 where: bonds (distance) C4'-P energy: -56.359 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -26.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -347.311884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.311884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.311884 (E_RNA) where: Base-Base interactions energy: -181.827 where: short stacking energy: -110.499 Base-Backbone interact. energy: 0.311 local terms energy: -165.796471 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -55.486 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -0.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -336.444400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.444400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.444400 (E_RNA) where: Base-Base interactions energy: -179.676 where: short stacking energy: -104.386 Base-Backbone interact. energy: 2.149 local terms energy: -158.917389 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -2.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -263.862984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.862984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.862984 (E_RNA) where: Base-Base interactions energy: -85.213 where: short stacking energy: -80.968 Base-Backbone interact. energy: 4.920 local terms energy: -183.570654 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -50.961 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -7.276 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: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -858.672463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.672463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.672463 (E_RNA) where: Base-Base interactions energy: -583.618 where: short stacking energy: -246.932 Base-Backbone interact. energy: -1.172 local terms energy: -273.882511 where: bonds (distance) C4'-P energy: -51.186 bonds (distance) P-C4' energy: -57.986 flat angles C4'-P-C4' energy: -63.794 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -66.144 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: 21 Temperature: 0.950000 Total energy: -760.079891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.079891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.079891 (E_RNA) where: Base-Base interactions energy: -507.490 where: short stacking energy: -220.064 Base-Backbone interact. energy: -2.943 local terms energy: -249.646896 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -57.715 flat angles C4'-P-C4' energy: -58.433 flat angles P-C4'-P energy: -39.531 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -722.670157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.670157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.670157 (E_RNA) where: Base-Base interactions energy: -476.509 where: short stacking energy: -229.586 Base-Backbone interact. energy: 3.832 local terms energy: -249.993426 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -59.506 flat angles P-C4'-P energy: -41.043 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -690.264195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.264195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.264195 (E_RNA) where: Base-Base interactions energy: -465.420 where: short stacking energy: -218.198 Base-Backbone interact. energy: 0.091 local terms energy: -224.935771 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -56.532 flat angles P-C4'-P energy: -29.429 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: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -568.389146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.389146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.389146 (E_RNA) where: Base-Base interactions energy: -334.165 where: short stacking energy: -186.353 Base-Backbone interact. energy: -0.630 local terms energy: -233.594318 where: bonds (distance) C4'-P energy: -38.186 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -60.611 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -476.083494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.083494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.083494 (E_RNA) where: Base-Base interactions energy: -273.196 where: short stacking energy: -153.225 Base-Backbone interact. energy: -0.989 local terms energy: -201.898641 where: bonds (distance) C4'-P energy: -50.544 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -28.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -474.352682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.352682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.352682 (E_RNA) where: Base-Base interactions energy: -295.254 where: short stacking energy: -143.434 Base-Backbone interact. energy: 1.233 local terms energy: -180.330789 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -25.281 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: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -323.768490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.768490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.768490 (E_RNA) where: Base-Base interactions energy: -149.898 where: short stacking energy: -99.054 Base-Backbone interact. energy: -0.424 local terms energy: -173.446098 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -58.726 flat angles C4'-P-C4' energy: -47.124 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -2.820 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: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -295.356215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.356215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.356215 (E_RNA) where: Base-Base interactions energy: -126.733 where: short stacking energy: -94.320 Base-Backbone interact. energy: 0.078 local terms energy: -168.701446 where: bonds (distance) C4'-P energy: -49.608 bonds (distance) P-C4' energy: -59.089 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: 2.570 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: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -229.556114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.556114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.556114 (E_RNA) where: Base-Base interactions energy: -79.833 where: short stacking energy: -72.161 Base-Backbone interact. energy: -0.886 local terms energy: -148.836987 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -56.223 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: 1.038 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: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -828.979453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.979453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.979453 (E_RNA) where: Base-Base interactions energy: -562.441 where: short stacking energy: -238.420 Base-Backbone interact. energy: -2.191 local terms energy: -264.347795 where: bonds (distance) C4'-P energy: -50.521 bonds (distance) P-C4' energy: -56.377 flat angles C4'-P-C4' energy: -56.000 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -60.555 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: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -797.840356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.840356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.840356 (E_RNA) where: Base-Base interactions energy: -526.704 where: short stacking energy: -255.779 Base-Backbone interact. energy: -1.846 local terms energy: -269.290587 where: bonds (distance) C4'-P energy: -53.272 bonds (distance) P-C4' energy: -53.521 flat angles C4'-P-C4' energy: -58.625 flat angles P-C4'-P energy: -39.171 tors. eta vs tors. theta energy: -64.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -712.810224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.810224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.810224 (E_RNA) where: Base-Base interactions energy: -477.729 where: short stacking energy: -236.496 Base-Backbone interact. energy: -0.577 local terms energy: -234.503515 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -60.947 flat angles P-C4'-P energy: -32.128 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: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -663.817818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.817818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.817818 (E_RNA) where: Base-Base interactions energy: -430.215 where: short stacking energy: -205.685 Base-Backbone interact. energy: 0.605 local terms energy: -234.207176 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -56.774 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -32.236 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: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -580.470404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.470404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.470404 (E_RNA) where: Base-Base interactions energy: -335.325 where: short stacking energy: -174.513 Base-Backbone interact. energy: 3.912 local terms energy: -249.057494 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -56.249 flat angles C4'-P-C4' energy: -54.418 flat angles P-C4'-P energy: -40.768 tors. eta vs tors. theta energy: -49.339 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: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -461.994924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.994924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.994924 (E_RNA) where: Base-Base interactions energy: -243.147 where: short stacking energy: -130.560 Base-Backbone interact. energy: 1.640 local terms energy: -220.487609 where: bonds (distance) C4'-P energy: -52.803 bonds (distance) P-C4' energy: -54.659 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -34.429 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: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -508.381754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.381754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.381754 (E_RNA) where: Base-Base interactions energy: -327.165 where: short stacking energy: -129.965 Base-Backbone interact. energy: -2.481 local terms energy: -178.736487 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -13.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -330.237694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.237694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.237694 (E_RNA) where: Base-Base interactions energy: -154.417 where: short stacking energy: -103.685 Base-Backbone interact. energy: -0.708 local terms energy: -175.112924 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -47.185 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -2.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -296.019533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.019533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.019533 (E_RNA) where: Base-Base interactions energy: -141.233 where: short stacking energy: -85.507 Base-Backbone interact. energy: 0.374 local terms energy: -155.160450 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -0.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -221.651666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.651666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.651666 (E_RNA) where: Base-Base interactions energy: -87.699 where: short stacking energy: -68.481 Base-Backbone interact. energy: 0.395 local terms energy: -134.347339 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -52.546 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: 13.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -816.481728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.481728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.481728 (E_RNA) where: Base-Base interactions energy: -553.308 where: short stacking energy: -230.181 Base-Backbone interact. energy: -1.026 local terms energy: -262.147049 where: bonds (distance) C4'-P energy: -55.371 bonds (distance) P-C4' energy: -53.439 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -46.494 tors. eta vs tors. theta energy: -56.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -774.835452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.835452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.835452 (E_RNA) where: Base-Base interactions energy: -496.120 where: short stacking energy: -267.766 Base-Backbone interact. energy: -3.861 local terms energy: -274.853502 where: bonds (distance) C4'-P energy: -55.521 bonds (distance) P-C4' energy: -53.399 flat angles C4'-P-C4' energy: -61.154 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -72.443 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: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -724.282682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.282682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.282682 (E_RNA) where: Base-Base interactions energy: -476.733 where: short stacking energy: -244.543 Base-Backbone interact. energy: 0.743 local terms energy: -248.292571 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -56.460 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -65.963 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: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -672.014151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.014151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.014151 (E_RNA) where: Base-Base interactions energy: -441.813 where: short stacking energy: -206.384 Base-Backbone interact. energy: -0.801 local terms energy: -229.400413 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -58.856 flat angles C4'-P-C4' energy: -43.025 flat angles P-C4'-P energy: -34.618 tors. eta vs tors. theta energy: -54.007 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: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -580.195022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.195022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.195022 (E_RNA) where: Base-Base interactions energy: -351.953 where: short stacking energy: -190.348 Base-Backbone interact. energy: -1.654 local terms energy: -226.588324 where: bonds (distance) C4'-P energy: -49.626 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -565.886090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.886090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.886090 (E_RNA) where: Base-Base interactions energy: -354.273 where: short stacking energy: -176.155 Base-Backbone interact. energy: -1.044 local terms energy: -210.569132 where: bonds (distance) C4'-P energy: -59.990 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -463.688690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.688690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.688690 (E_RNA) where: Base-Base interactions energy: -267.392 where: short stacking energy: -147.248 Base-Backbone interact. energy: -0.124 local terms energy: -196.173312 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -23.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -338.384998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.384998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.384998 (E_RNA) where: Base-Base interactions energy: -159.363 where: short stacking energy: -102.949 Base-Backbone interact. energy: 0.800 local terms energy: -179.822519 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -56.833 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -5.682 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: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -346.005083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.005083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.005083 (E_RNA) where: Base-Base interactions energy: -178.807 where: short stacking energy: -98.048 Base-Backbone interact. energy: 1.817 local terms energy: -169.015235 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -8.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -249.816652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.816652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.816652 (E_RNA) where: Base-Base interactions energy: -103.871 where: short stacking energy: -61.621 Base-Backbone interact. energy: -1.448 local terms energy: -144.497186 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: 9.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -849.282148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.282148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.282148 (E_RNA) where: Base-Base interactions energy: -570.289 where: short stacking energy: -242.359 Base-Backbone interact. energy: -1.749 local terms energy: -277.244304 where: bonds (distance) C4'-P energy: -54.330 bonds (distance) P-C4' energy: -59.708 flat angles C4'-P-C4' energy: -59.950 flat angles P-C4'-P energy: -40.083 tors. eta vs tors. theta energy: -63.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -761.399546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.399546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.399546 (E_RNA) where: Base-Base interactions energy: -490.005 where: short stacking energy: -239.251 Base-Backbone interact. energy: -1.067 local terms energy: -270.327506 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -55.134 flat angles C4'-P-C4' energy: -62.620 flat angles P-C4'-P energy: -41.003 tors. eta vs tors. theta energy: -68.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -743.152114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.152114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.152114 (E_RNA) where: Base-Base interactions energy: -472.852 where: short stacking energy: -228.208 Base-Backbone interact. energy: 0.034 local terms energy: -270.334170 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -55.320 flat angles C4'-P-C4' energy: -53.921 flat angles P-C4'-P energy: -44.624 tors. eta vs tors. theta energy: -67.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -666.424960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.424960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.424960 (E_RNA) where: Base-Base interactions energy: -406.436 where: short stacking energy: -203.155 Base-Backbone interact. energy: -0.404 local terms energy: -259.585054 where: bonds (distance) C4'-P energy: -52.919 bonds (distance) P-C4' energy: -61.660 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -38.682 tors. eta vs tors. theta energy: -56.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -643.815062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.815062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.815062 (E_RNA) where: Base-Base interactions energy: -408.873 where: short stacking energy: -197.810 Base-Backbone interact. energy: -2.101 local terms energy: -232.840879 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -50.499 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -38.878 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -529.587415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.587415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.587415 (E_RNA) where: Base-Base interactions energy: -311.899 where: short stacking energy: -184.736 Base-Backbone interact. energy: -1.096 local terms energy: -216.592139 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -44.283 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: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -478.882739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.882739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.882739 (E_RNA) where: Base-Base interactions energy: -271.135 where: short stacking energy: -145.497 Base-Backbone interact. energy: 3.767 local terms energy: -211.514741 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -62.188 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -33.443 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: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -330.907900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.907900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.907900 (E_RNA) where: Base-Base interactions energy: -155.008 where: short stacking energy: -105.690 Base-Backbone interact. energy: 4.339 local terms energy: -180.239884 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -5.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -362.870723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.870723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.870723 (E_RNA) where: Base-Base interactions energy: -182.982 where: short stacking energy: -101.156 Base-Backbone interact. energy: 3.863 local terms energy: -183.751430 where: bonds (distance) C4'-P energy: -53.293 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -3.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -253.060308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.060308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.060308 (E_RNA) where: Base-Base interactions energy: -113.135 where: short stacking energy: -77.804 Base-Backbone interact. energy: 6.180 local terms energy: -146.105621 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -53.499 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -0.665 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: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -829.936012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.936012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.936012 (E_RNA) where: Base-Base interactions energy: -543.346 where: short stacking energy: -220.795 Base-Backbone interact. energy: -1.735 local terms energy: -284.854411 where: bonds (distance) C4'-P energy: -61.033 bonds (distance) P-C4' energy: -56.663 flat angles C4'-P-C4' energy: -61.983 flat angles P-C4'-P energy: -43.158 tors. eta vs tors. theta energy: -62.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -751.474291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.474291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.474291 (E_RNA) where: Base-Base interactions energy: -485.262 where: short stacking energy: -234.034 Base-Backbone interact. energy: 0.409 local terms energy: -266.620734 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -52.412 flat angles C4'-P-C4' energy: -58.764 flat angles P-C4'-P energy: -40.467 tors. eta vs tors. theta energy: -66.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -753.439199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.439199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.439199 (E_RNA) where: Base-Base interactions energy: -486.145 where: short stacking energy: -237.739 Base-Backbone interact. energy: 0.719 local terms energy: -268.013680 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -59.656 flat angles C4'-P-C4' energy: -55.966 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -68.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -641.403228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.403228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.403228 (E_RNA) where: Base-Base interactions energy: -405.075 where: short stacking energy: -209.500 Base-Backbone interact. energy: -0.876 local terms energy: -235.451783 where: bonds (distance) C4'-P energy: -50.413 bonds (distance) P-C4' energy: -51.568 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -54.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -668.036156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.036156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.036156 (E_RNA) where: Base-Base interactions energy: -435.450 where: short stacking energy: -222.437 Base-Backbone interact. energy: -1.188 local terms energy: -231.397421 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -53.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -568.046666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.046666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.046666 (E_RNA) where: Base-Base interactions energy: -323.236 where: short stacking energy: -159.266 Base-Backbone interact. energy: -1.012 local terms energy: -243.799025 where: bonds (distance) C4'-P energy: -50.191 bonds (distance) P-C4' energy: -49.121 flat angles C4'-P-C4' energy: -56.472 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -55.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -470.500733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.500733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.500733 (E_RNA) where: Base-Base interactions energy: -250.233 where: short stacking energy: -139.805 Base-Backbone interact. energy: -0.945 local terms energy: -219.322974 where: bonds (distance) C4'-P energy: -54.553 bonds (distance) P-C4' energy: -53.983 flat angles C4'-P-C4' energy: -51.365 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -23.896 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: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -378.291697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.291697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.291697 (E_RNA) where: Base-Base interactions energy: -199.327 where: short stacking energy: -120.615 Base-Backbone interact. energy: 2.002 local terms energy: -180.965969 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -59.771 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -11.763 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: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -344.346221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.346221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.346221 (E_RNA) where: Base-Base interactions energy: -187.752 where: short stacking energy: -99.861 Base-Backbone interact. energy: 0.729 local terms energy: -157.322856 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: 3.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -249.522745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.522745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.522745 (E_RNA) where: Base-Base interactions energy: -77.432 where: short stacking energy: -66.864 Base-Backbone interact. energy: -0.510 local terms energy: -171.581043 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -54.292 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -3.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -775.738707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.738707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.738707 (E_RNA) where: Base-Base interactions energy: -501.162 where: short stacking energy: -261.309 Base-Backbone interact. energy: -4.127 local terms energy: -270.450108 where: bonds (distance) C4'-P energy: -52.333 bonds (distance) P-C4' energy: -56.174 flat angles C4'-P-C4' energy: -56.982 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -68.694 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: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -809.429499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.429499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.429499 (E_RNA) where: Base-Base interactions energy: -539.179 where: short stacking energy: -229.283 Base-Backbone interact. energy: -0.107 local terms energy: -270.143613 where: bonds (distance) C4'-P energy: -50.259 bonds (distance) P-C4' energy: -58.340 flat angles C4'-P-C4' energy: -59.889 flat angles P-C4'-P energy: -38.670 tors. eta vs tors. theta energy: -62.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -762.148319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.148319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.148319 (E_RNA) where: Base-Base interactions energy: -495.963 where: short stacking energy: -232.609 Base-Backbone interact. energy: 0.017 local terms energy: -266.202126 where: bonds (distance) C4'-P energy: -52.231 bonds (distance) P-C4' energy: -55.611 flat angles C4'-P-C4' energy: -54.992 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -67.806 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: 26 Temperature: 1.050000 Total energy: -612.820694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.820694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.820694 (E_RNA) where: Base-Base interactions energy: -369.525 where: short stacking energy: -186.443 Base-Backbone interact. energy: -1.122 local terms energy: -242.172934 where: bonds (distance) C4'-P energy: -50.708 bonds (distance) P-C4' energy: -59.262 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -39.820 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -669.546826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.546826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.546826 (E_RNA) where: Base-Base interactions energy: -417.819 where: short stacking energy: -214.037 Base-Backbone interact. energy: -0.629 local terms energy: -251.098125 where: bonds (distance) C4'-P energy: -54.112 bonds (distance) P-C4' energy: -53.105 flat angles C4'-P-C4' energy: -49.757 flat angles P-C4'-P energy: -44.560 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -522.619600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.619600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.619600 (E_RNA) where: Base-Base interactions energy: -308.809 where: short stacking energy: -159.495 Base-Backbone interact. energy: -1.746 local terms energy: -212.064094 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -30.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -493.448177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.448177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.448177 (E_RNA) where: Base-Base interactions energy: -285.546 where: short stacking energy: -151.189 Base-Backbone interact. energy: -0.250 local terms energy: -207.651453 where: bonds (distance) C4'-P energy: -48.751 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -33.392 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: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -303.431883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.431883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.431883 (E_RNA) where: Base-Base interactions energy: -133.435 where: short stacking energy: -92.564 Base-Backbone interact. energy: 2.800 local terms energy: -172.796603 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -2.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -349.715321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.715321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.715321 (E_RNA) where: Base-Base interactions energy: -180.193 where: short stacking energy: -104.755 Base-Backbone interact. energy: 1.538 local terms energy: -171.059729 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -54.705 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -9.713 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: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -235.038166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.038166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.038166 (E_RNA) where: Base-Base interactions energy: -81.638 where: short stacking energy: -56.154 Base-Backbone interact. energy: -2.333 local terms energy: -151.067027 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: 7.416 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: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -779.871172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.871172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.871172 (E_RNA) where: Base-Base interactions energy: -495.535 where: short stacking energy: -249.772 Base-Backbone interact. energy: -1.723 local terms energy: -282.612568 where: bonds (distance) C4'-P energy: -55.337 bonds (distance) P-C4' energy: -54.993 flat angles C4'-P-C4' energy: -62.475 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -71.306 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: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -843.051447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.051447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.051447 (E_RNA) where: Base-Base interactions energy: -541.119 where: short stacking energy: -242.344 Base-Backbone interact. energy: -2.034 local terms energy: -299.898122 where: bonds (distance) C4'-P energy: -58.143 bonds (distance) P-C4' energy: -61.767 flat angles C4'-P-C4' energy: -63.715 flat angles P-C4'-P energy: -48.472 tors. eta vs tors. theta energy: -67.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -771.419299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.419299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.419299 (E_RNA) where: Base-Base interactions energy: -500.269 where: short stacking energy: -249.960 Base-Backbone interact. energy: -2.421 local terms energy: -268.728506 where: bonds (distance) C4'-P energy: -49.353 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -56.264 flat angles P-C4'-P energy: -43.817 tors. eta vs tors. theta energy: -70.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -668.021795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.021795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.021795 (E_RNA) where: Base-Base interactions energy: -416.136 where: short stacking energy: -215.226 Base-Backbone interact. energy: -0.961 local terms energy: -250.924801 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -60.476 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -59.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -618.424055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.424055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.424055 (E_RNA) where: Base-Base interactions energy: -394.484 where: short stacking energy: -193.378 Base-Backbone interact. energy: 3.402 local terms energy: -227.342272 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -50.014 flat angles C4'-P-C4' energy: -56.716 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -519.869888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.869888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.869888 (E_RNA) where: Base-Base interactions energy: -338.021 where: short stacking energy: -159.907 Base-Backbone interact. energy: 0.512 local terms energy: -182.360984 where: bonds (distance) C4'-P energy: -48.805 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -27.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -476.108655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.108655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.108655 (E_RNA) where: Base-Base interactions energy: -291.374 where: short stacking energy: -147.644 Base-Backbone interact. energy: 4.099 local terms energy: -188.833340 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -24.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -337.596106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.596106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.596106 (E_RNA) where: Base-Base interactions energy: -159.488 where: short stacking energy: -101.800 Base-Backbone interact. energy: 0.908 local terms energy: -179.015918 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -52.680 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -8.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -308.456548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.456548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.456548 (E_RNA) where: Base-Base interactions energy: -127.633 where: short stacking energy: -81.950 Base-Backbone interact. energy: -1.012 local terms energy: -179.812107 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -8.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -227.131275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.131275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.131275 (E_RNA) where: Base-Base interactions energy: -84.229 where: short stacking energy: -78.462 Base-Backbone interact. energy: 0.427 local terms energy: -143.329003 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: 0.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -853.873027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.873027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.873027 (E_RNA) where: Base-Base interactions energy: -589.492 where: short stacking energy: -253.645 Base-Backbone interact. energy: 1.039 local terms energy: -265.420255 where: bonds (distance) C4'-P energy: -56.985 bonds (distance) P-C4' energy: -57.456 flat angles C4'-P-C4' energy: -58.164 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -64.200 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: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -751.842907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.842907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.842907 (E_RNA) where: Base-Base interactions energy: -469.723 where: short stacking energy: -233.448 Base-Backbone interact. energy: -2.426 local terms energy: -279.693860 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -56.970 flat angles C4'-P-C4' energy: -65.990 flat angles P-C4'-P energy: -41.589 tors. eta vs tors. theta energy: -65.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -755.107334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.107334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.107334 (E_RNA) where: Base-Base interactions energy: -510.779 where: short stacking energy: -258.320 Base-Backbone interact. energy: -1.103 local terms energy: -243.225130 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -64.133 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: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -690.839226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.839226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.839226 (E_RNA) where: Base-Base interactions energy: -436.635 where: short stacking energy: -209.711 Base-Backbone interact. energy: -2.408 local terms energy: -251.795785 where: bonds (distance) C4'-P energy: -55.833 bonds (distance) P-C4' energy: -58.231 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -41.366 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -631.950996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.950996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.950996 (E_RNA) where: Base-Base interactions energy: -413.422 where: short stacking energy: -197.352 Base-Backbone interact. energy: -0.742 local terms energy: -217.786813 where: bonds (distance) C4'-P energy: -52.833 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -53.281 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -34.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -543.158291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.158291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.158291 (E_RNA) where: Base-Base interactions energy: -312.710 where: short stacking energy: -160.507 Base-Backbone interact. energy: -1.413 local terms energy: -229.035966 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -57.642 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -32.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -523.918980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.918980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.918980 (E_RNA) where: Base-Base interactions energy: -318.265 where: short stacking energy: -159.722 Base-Backbone interact. energy: 1.866 local terms energy: -207.520225 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -363.490182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.490182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.490182 (E_RNA) where: Base-Base interactions energy: -176.759 where: short stacking energy: -112.030 Base-Backbone interact. energy: -0.644 local terms energy: -186.087032 where: bonds (distance) C4'-P energy: -56.793 bonds (distance) P-C4' energy: -52.789 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -18.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -252.511206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.511206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.511206 (E_RNA) where: Base-Base interactions energy: -84.639 where: short stacking energy: -68.629 Base-Backbone interact. energy: -1.379 local terms energy: -166.493297 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -52.829 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: 3.421 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: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -239.280023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.280023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.280023 (E_RNA) where: Base-Base interactions energy: -93.859 where: short stacking energy: -89.207 Base-Backbone interact. energy: 0.064 local terms energy: -145.485039 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: 0.796 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: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -862.588583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.588583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.588583 (E_RNA) where: Base-Base interactions energy: -572.016 where: short stacking energy: -247.357 Base-Backbone interact. energy: -3.058 local terms energy: -287.515420 where: bonds (distance) C4'-P energy: -56.961 bonds (distance) P-C4' energy: -57.944 flat angles C4'-P-C4' energy: -61.463 flat angles P-C4'-P energy: -42.787 tors. eta vs tors. theta energy: -68.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -784.123365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.123365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.123365 (E_RNA) where: Base-Base interactions energy: -511.300 where: short stacking energy: -254.796 Base-Backbone interact. energy: -0.182 local terms energy: -272.641513 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -62.655 flat angles C4'-P-C4' energy: -54.335 flat angles P-C4'-P energy: -43.632 tors. eta vs tors. theta energy: -60.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -778.073563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.073563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.073563 (E_RNA) where: Base-Base interactions energy: -505.357 where: short stacking energy: -257.307 Base-Backbone interact. energy: -1.935 local terms energy: -270.781530 where: bonds (distance) C4'-P energy: -53.237 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -59.816 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -76.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -681.996181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.996181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.996181 (E_RNA) where: Base-Base interactions energy: -438.552 where: short stacking energy: -207.108 Base-Backbone interact. energy: 1.260 local terms energy: -244.704971 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -57.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -654.833687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.833687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.833687 (E_RNA) where: Base-Base interactions energy: -426.117 where: short stacking energy: -192.073 Base-Backbone interact. energy: -1.028 local terms energy: -227.688150 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -51.882 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -40.940 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: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -557.767651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.767651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.767651 (E_RNA) where: Base-Base interactions energy: -339.853 where: short stacking energy: -173.744 Base-Backbone interact. energy: -0.680 local terms energy: -217.234004 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -503.073216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.073216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.073216 (E_RNA) where: Base-Base interactions energy: -307.625 where: short stacking energy: -155.709 Base-Backbone interact. energy: -0.965 local terms energy: -194.483393 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -25.232 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: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -356.382953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.382953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.382953 (E_RNA) where: Base-Base interactions energy: -185.224 where: short stacking energy: -123.379 Base-Backbone interact. energy: -0.321 local terms energy: -170.837816 where: bonds (distance) C4'-P energy: -52.301 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -18.821 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: 29 Temperature: 1.300000 Total energy: -264.289192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.289192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.289192 (E_RNA) where: Base-Base interactions energy: -92.729 where: short stacking energy: -79.216 Base-Backbone interact. energy: 1.817 local terms energy: -173.377114 where: bonds (distance) C4'-P energy: -58.629 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -42.905 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: 4.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -241.891292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.891292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.891292 (E_RNA) where: Base-Base interactions energy: -88.330 where: short stacking energy: -69.096 Base-Backbone interact. energy: 2.698 local terms energy: -156.259283 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: 1.231 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: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -847.476089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.476089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.476089 (E_RNA) where: Base-Base interactions energy: -581.753 where: short stacking energy: -241.239 Base-Backbone interact. energy: -0.676 local terms energy: -265.047174 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -58.165 flat angles C4'-P-C4' energy: -66.522 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -58.240 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: 30 Temperature: 0.950000 Total energy: -790.695258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.695258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.695258 (E_RNA) where: Base-Base interactions energy: -528.778 where: short stacking energy: -235.928 Base-Backbone interact. energy: -1.139 local terms energy: -260.778325 where: bonds (distance) C4'-P energy: -62.440 bonds (distance) P-C4' energy: -52.967 flat angles C4'-P-C4' energy: -54.954 flat angles P-C4'-P energy: -38.458 tors. eta vs tors. theta energy: -51.959 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: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -780.533067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.533067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.533067 (E_RNA) where: Base-Base interactions energy: -502.861 where: short stacking energy: -248.013 Base-Backbone interact. energy: -1.225 local terms energy: -276.447988 where: bonds (distance) C4'-P energy: -58.955 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -60.731 flat angles P-C4'-P energy: -41.389 tors. eta vs tors. theta energy: -67.458 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: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -699.135555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.135555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.135555 (E_RNA) where: Base-Base interactions energy: -442.530 where: short stacking energy: -214.503 Base-Backbone interact. energy: -0.356 local terms energy: -256.249925 where: bonds (distance) C4'-P energy: -54.484 bonds (distance) P-C4' energy: -53.431 flat angles C4'-P-C4' energy: -54.514 flat angles P-C4'-P energy: -39.490 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: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -641.525627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.525627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.525627 (E_RNA) where: Base-Base interactions energy: -403.765 where: short stacking energy: -196.851 Base-Backbone interact. energy: -0.865 local terms energy: -236.896545 where: bonds (distance) C4'-P energy: -49.567 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -44.282 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -544.355765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.355765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.355765 (E_RNA) where: Base-Base interactions energy: -330.715 where: short stacking energy: -183.396 Base-Backbone interact. energy: -0.608 local terms energy: -213.032070 where: bonds (distance) C4'-P energy: -50.729 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -468.777661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.777661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.777661 (E_RNA) where: Base-Base interactions energy: -273.236 where: short stacking energy: -147.869 Base-Backbone interact. energy: -1.249 local terms energy: -194.293033 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -331.350095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.350095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.350095 (E_RNA) where: Base-Base interactions energy: -168.089 where: short stacking energy: -92.933 Base-Backbone interact. energy: -1.358 local terms energy: -161.903197 where: bonds (distance) C4'-P energy: -53.928 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -2.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -293.949422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.949422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.949422 (E_RNA) where: Base-Base interactions energy: -138.818 where: short stacking energy: -87.882 Base-Backbone interact. energy: -2.117 local terms energy: -153.014347 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: 0.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -236.780419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.780419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.780419 (E_RNA) where: Base-Base interactions energy: -92.176 where: short stacking energy: -87.030 Base-Backbone interact. energy: 1.350 local terms energy: -145.954250 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: 8.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -853.542232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.542232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.542232 (E_RNA) where: Base-Base interactions energy: -572.542 where: short stacking energy: -257.586 Base-Backbone interact. energy: -0.826 local terms energy: -280.174365 where: bonds (distance) C4'-P energy: -57.767 bonds (distance) P-C4' energy: -56.281 flat angles C4'-P-C4' energy: -58.313 flat angles P-C4'-P energy: -45.517 tors. eta vs tors. theta energy: -62.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -805.783216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.783216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.783216 (E_RNA) where: Base-Base interactions energy: -507.188 where: short stacking energy: -259.648 Base-Backbone interact. energy: -1.305 local terms energy: -297.290071 where: bonds (distance) C4'-P energy: -54.095 bonds (distance) P-C4' energy: -62.790 flat angles C4'-P-C4' energy: -60.659 flat angles P-C4'-P energy: -48.054 tors. eta vs tors. theta energy: -71.692 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: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -755.752978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.752978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.752978 (E_RNA) where: Base-Base interactions energy: -503.930 where: short stacking energy: -227.276 Base-Backbone interact. energy: 2.003 local terms energy: -253.825756 where: bonds (distance) C4'-P energy: -51.585 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -42.646 tors. eta vs tors. theta energy: -58.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -706.888803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.888803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.888803 (E_RNA) where: Base-Base interactions energy: -463.903 where: short stacking energy: -214.797 Base-Backbone interact. energy: -1.790 local terms energy: -241.196221 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -55.371 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -55.956 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: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -620.603876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.603876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.603876 (E_RNA) where: Base-Base interactions energy: -376.945 where: short stacking energy: -180.796 Base-Backbone interact. energy: -0.424 local terms energy: -243.234265 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -54.893 flat angles C4'-P-C4' energy: -54.943 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -551.622166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.622166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.622166 (E_RNA) where: Base-Base interactions energy: -336.609 where: short stacking energy: -184.195 Base-Backbone interact. energy: 0.388 local terms energy: -215.401255 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -57.728 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -482.392004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.392004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.392004 (E_RNA) where: Base-Base interactions energy: -293.749 where: short stacking energy: -141.566 Base-Backbone interact. energy: -0.041 local terms energy: -188.602135 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -26.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -340.175365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.175365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.175365 (E_RNA) where: Base-Base interactions energy: -158.655 where: short stacking energy: -118.700 Base-Backbone interact. energy: -1.215 local terms energy: -180.305511 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -8.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -291.392166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.392166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.392166 (E_RNA) where: Base-Base interactions energy: -135.487 where: short stacking energy: -93.204 Base-Backbone interact. energy: -2.132 local terms energy: -153.773240 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -4.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -240.096025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.096025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.096025 (E_RNA) where: Base-Base interactions energy: -89.012 where: short stacking energy: -71.753 Base-Backbone interact. energy: -0.275 local terms energy: -150.808229 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: 3.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -841.424405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.424405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.424405 (E_RNA) where: Base-Base interactions energy: -565.449 where: short stacking energy: -249.966 Base-Backbone interact. energy: -0.074 local terms energy: -275.901017 where: bonds (distance) C4'-P energy: -55.675 bonds (distance) P-C4' energy: -55.935 flat angles C4'-P-C4' energy: -59.738 flat angles P-C4'-P energy: -39.083 tors. eta vs tors. theta energy: -65.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -778.595650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.595650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.595650 (E_RNA) where: Base-Base interactions energy: -504.987 where: short stacking energy: -262.766 Base-Backbone interact. energy: -0.825 local terms energy: -272.783522 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -58.974 flat angles C4'-P-C4' energy: -55.353 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -80.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -751.646807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.646807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.646807 (E_RNA) where: Base-Base interactions energy: -491.462 where: short stacking energy: -213.949 Base-Backbone interact. energy: -1.830 local terms energy: -258.354808 where: bonds (distance) C4'-P energy: -54.823 bonds (distance) P-C4' energy: -58.697 flat angles C4'-P-C4' energy: -56.981 flat angles P-C4'-P energy: -36.564 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: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -706.189805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.189805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.189805 (E_RNA) where: Base-Base interactions energy: -461.792 where: short stacking energy: -218.787 Base-Backbone interact. energy: -2.162 local terms energy: -242.235713 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -39.089 tors. eta vs tors. theta energy: -57.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -624.827286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.827286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.827286 (E_RNA) where: Base-Base interactions energy: -386.952 where: short stacking energy: -187.190 Base-Backbone interact. energy: -0.789 local terms energy: -237.087052 where: bonds (distance) C4'-P energy: -51.497 bonds (distance) P-C4' energy: -54.908 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -41.783 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: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -592.496271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.496271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.496271 (E_RNA) where: Base-Base interactions energy: -374.590 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.510 local terms energy: -217.396785 where: bonds (distance) C4'-P energy: -50.967 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -471.782070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.782070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.782070 (E_RNA) where: Base-Base interactions energy: -280.437 where: short stacking energy: -159.795 Base-Backbone interact. energy: -1.278 local terms energy: -190.067300 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -51.894 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -29.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -334.822821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.822821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.822821 (E_RNA) where: Base-Base interactions energy: -159.688 where: short stacking energy: -111.208 Base-Backbone interact. energy: -2.884 local terms energy: -172.250475 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -55.283 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -9.735 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: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -258.343674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.343674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.343674 (E_RNA) where: Base-Base interactions energy: -104.329 where: short stacking energy: -94.922 Base-Backbone interact. energy: -0.824 local terms energy: -153.190644 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -0.141 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: 32 Temperature: 1.350000 Total energy: -235.904370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.904370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.904370 (E_RNA) where: Base-Base interactions energy: -90.832 where: short stacking energy: -86.417 Base-Backbone interact. energy: 0.409 local terms energy: -145.481552 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -11.737 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: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -871.592531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.592531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.592531 (E_RNA) where: Base-Base interactions energy: -577.920 where: short stacking energy: -259.227 Base-Backbone interact. energy: -1.798 local terms energy: -291.874374 where: bonds (distance) C4'-P energy: -53.004 bonds (distance) P-C4' energy: -51.992 flat angles C4'-P-C4' energy: -66.700 flat angles P-C4'-P energy: -50.071 tors. eta vs tors. theta energy: -70.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -814.232379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.232379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.232379 (E_RNA) where: Base-Base interactions energy: -530.343 where: short stacking energy: -263.197 Base-Backbone interact. energy: -2.408 local terms energy: -281.481689 where: bonds (distance) C4'-P energy: -52.171 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -58.781 flat angles P-C4'-P energy: -43.326 tors. eta vs tors. theta energy: -75.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -717.927085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.927085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.927085 (E_RNA) where: Base-Base interactions energy: -451.791 where: short stacking energy: -223.519 Base-Backbone interact. energy: -1.244 local terms energy: -264.891456 where: bonds (distance) C4'-P energy: -58.157 bonds (distance) P-C4' energy: -56.513 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -42.570 tors. eta vs tors. theta energy: -57.415 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: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -737.344496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.344496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.344496 (E_RNA) where: Base-Base interactions energy: -491.763 where: short stacking energy: -232.687 Base-Backbone interact. energy: -2.162 local terms energy: -243.419249 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -55.210 flat angles C4'-P-C4' energy: -56.870 flat angles P-C4'-P energy: -25.820 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: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -580.662694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.662694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.662694 (E_RNA) where: Base-Base interactions energy: -386.010 where: short stacking energy: -174.139 Base-Backbone interact. energy: 1.669 local terms energy: -196.321512 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -55.337 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -33.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -601.320092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.320092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.320092 (E_RNA) where: Base-Base interactions energy: -373.426 where: short stacking energy: -171.156 Base-Backbone interact. energy: -0.209 local terms energy: -227.684973 where: bonds (distance) C4'-P energy: -51.261 bonds (distance) P-C4' energy: -52.117 flat angles C4'-P-C4' energy: -52.817 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -43.021 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: 33 Temperature: 1.200000 Total energy: -497.884372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.884372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.884372 (E_RNA) where: Base-Base interactions energy: -307.189 where: short stacking energy: -157.366 Base-Backbone interact. energy: -0.291 local terms energy: -190.404174 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -53.306 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -24.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -378.023404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.023404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.023404 (E_RNA) where: Base-Base interactions energy: -194.452 where: short stacking energy: -93.980 Base-Backbone interact. energy: 0.883 local terms energy: -184.453633 where: bonds (distance) C4'-P energy: -55.428 bonds (distance) P-C4' energy: -61.785 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -16.818 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: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -248.330825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.330825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.330825 (E_RNA) where: Base-Base interactions energy: -79.996 where: short stacking energy: -67.356 Base-Backbone interact. energy: -0.850 local terms energy: -167.484902 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -48.276 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: 4.997 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: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -215.883923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.883923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.883923 (E_RNA) where: Base-Base interactions energy: -62.671 where: short stacking energy: -42.430 Base-Backbone interact. energy: 0.044 local terms energy: -153.257781 where: bonds (distance) C4'-P energy: -52.611 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -56.719 flat angles P-C4'-P energy: -18.816 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: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -887.177614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.177614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.177614 (E_RNA) where: Base-Base interactions energy: -595.516 where: short stacking energy: -248.889 Base-Backbone interact. energy: -0.984 local terms energy: -290.677046 where: bonds (distance) C4'-P energy: -58.279 bonds (distance) P-C4' energy: -57.912 flat angles C4'-P-C4' energy: -63.584 flat angles P-C4'-P energy: -42.110 tors. eta vs tors. theta energy: -68.792 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: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -782.955205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.955205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.955205 (E_RNA) where: Base-Base interactions energy: -527.598 where: short stacking energy: -256.956 Base-Backbone interact. energy: -1.004 local terms energy: -254.353009 where: bonds (distance) C4'-P energy: -52.707 bonds (distance) P-C4' energy: -52.532 flat angles C4'-P-C4' energy: -49.466 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -61.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -776.054863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.054863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.054863 (E_RNA) where: Base-Base interactions energy: -512.841 where: short stacking energy: -248.426 Base-Backbone interact. energy: -2.587 local terms energy: -260.627287 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -39.214 tors. eta vs tors. theta energy: -65.239 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: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -710.269915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.269915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.269915 (E_RNA) where: Base-Base interactions energy: -457.330 where: short stacking energy: -213.726 Base-Backbone interact. energy: -1.218 local terms energy: -251.721577 where: bonds (distance) C4'-P energy: -51.750 bonds (distance) P-C4' energy: -60.276 flat angles C4'-P-C4' energy: -56.099 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -628.644842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.644842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.644842 (E_RNA) where: Base-Base interactions energy: -403.952 where: short stacking energy: -218.056 Base-Backbone interact. energy: -0.643 local terms energy: -224.049508 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -57.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -560.739138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.739138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.739138 (E_RNA) where: Base-Base interactions energy: -331.247 where: short stacking energy: -180.621 Base-Backbone interact. energy: -0.426 local terms energy: -229.066142 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -57.496 flat angles C4'-P-C4' energy: -53.922 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -501.194683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.194683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.194683 (E_RNA) where: Base-Base interactions energy: -297.906 where: short stacking energy: -151.619 Base-Backbone interact. energy: -0.917 local terms energy: -202.371159 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -56.843 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -23.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -339.409915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.409915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.409915 (E_RNA) where: Base-Base interactions energy: -168.490 where: short stacking energy: -106.358 Base-Backbone interact. energy: 4.632 local terms energy: -175.552344 where: bonds (distance) C4'-P energy: -52.049 bonds (distance) P-C4' energy: -55.503 flat angles C4'-P-C4' energy: -49.714 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: 4.536 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: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -286.061397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.061397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.061397 (E_RNA) where: Base-Base interactions energy: -119.509 where: short stacking energy: -98.860 Base-Backbone interact. energy: -0.161 local terms energy: -166.392221 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: 3.597 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: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -271.889244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.889244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.889244 (E_RNA) where: Base-Base interactions energy: -112.984 where: short stacking energy: -94.422 Base-Backbone interact. energy: 0.695 local terms energy: -159.600024 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -37.275 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -10.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -884.850885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.850885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.850885 (E_RNA) where: Base-Base interactions energy: -595.963 where: short stacking energy: -252.750 Base-Backbone interact. energy: -2.585 local terms energy: -286.302982 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -62.690 flat angles C4'-P-C4' energy: -66.850 flat angles P-C4'-P energy: -38.616 tors. eta vs tors. theta energy: -68.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -808.586746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.586746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.586746 (E_RNA) where: Base-Base interactions energy: -532.434 where: short stacking energy: -259.832 Base-Backbone interact. energy: -1.864 local terms energy: -274.288721 where: bonds (distance) C4'-P energy: -54.456 bonds (distance) P-C4' energy: -55.678 flat angles C4'-P-C4' energy: -57.288 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -68.055 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: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -788.599666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.599666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.599666 (E_RNA) where: Base-Base interactions energy: -535.342 where: short stacking energy: -263.883 Base-Backbone interact. energy: -1.119 local terms energy: -252.139518 where: bonds (distance) C4'-P energy: -57.911 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -56.295 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -63.465 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: 35 Temperature: 1.050000 Total energy: -718.489948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.489948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.489948 (E_RNA) where: Base-Base interactions energy: -478.233 where: short stacking energy: -216.091 Base-Backbone interact. energy: -0.648 local terms energy: -239.608641 where: bonds (distance) C4'-P energy: -52.194 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -636.952836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.952836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.952836 (E_RNA) where: Base-Base interactions energy: -396.064 where: short stacking energy: -187.861 Base-Backbone interact. energy: -1.944 local terms energy: -238.945228 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -56.921 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -54.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -567.474817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.474817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.474817 (E_RNA) where: Base-Base interactions energy: -345.936 where: short stacking energy: -168.596 Base-Backbone interact. energy: 0.025 local terms energy: -221.563566 where: bonds (distance) C4'-P energy: -55.679 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -53.961 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -42.808 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: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -500.036280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.036280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.036280 (E_RNA) where: Base-Base interactions energy: -291.797 where: short stacking energy: -155.262 Base-Backbone interact. energy: -1.122 local terms energy: -207.117407 where: bonds (distance) C4'-P energy: -51.708 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -57.171 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -336.088916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.088916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.088916 (E_RNA) where: Base-Base interactions energy: -161.422 where: short stacking energy: -95.903 Base-Backbone interact. energy: -1.682 local terms energy: -172.985443 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -60.319 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: 4.102 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: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -259.888741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.888741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.888741 (E_RNA) where: Base-Base interactions energy: -90.185 where: short stacking energy: -67.901 Base-Backbone interact. energy: 1.154 local terms energy: -170.857509 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -55.606 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -1.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -241.151336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.151336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.151336 (E_RNA) where: Base-Base interactions energy: -83.857 where: short stacking energy: -60.019 Base-Backbone interact. energy: 2.617 local terms energy: -159.911164 where: bonds (distance) C4'-P energy: -47.336 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -3.655 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: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -866.434153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.434153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.434153 (E_RNA) where: Base-Base interactions energy: -595.107 where: short stacking energy: -257.206 Base-Backbone interact. energy: -0.409 local terms energy: -270.918118 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -62.599 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -67.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -782.256669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.256669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.256669 (E_RNA) where: Base-Base interactions energy: -505.454 where: short stacking energy: -246.590 Base-Backbone interact. energy: -1.000 local terms energy: -275.802164 where: bonds (distance) C4'-P energy: -56.824 bonds (distance) P-C4' energy: -57.663 flat angles C4'-P-C4' energy: -57.865 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -63.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -786.583945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.583945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.583945 (E_RNA) where: Base-Base interactions energy: -518.448 where: short stacking energy: -237.754 Base-Backbone interact. energy: -0.820 local terms energy: -267.316516 where: bonds (distance) C4'-P energy: -55.883 bonds (distance) P-C4' energy: -59.254 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -66.317 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: 36 Temperature: 1.050000 Total energy: -678.737791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.737791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.737791 (E_RNA) where: Base-Base interactions energy: -436.898 where: short stacking energy: -207.160 Base-Backbone interact. energy: -0.995 local terms energy: -240.844585 where: bonds (distance) C4'-P energy: -54.974 bonds (distance) P-C4' energy: -49.056 flat angles C4'-P-C4' energy: -56.042 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -595.510100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.510100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.510100 (E_RNA) where: Base-Base interactions energy: -353.142 where: short stacking energy: -182.876 Base-Backbone interact. energy: -0.398 local terms energy: -241.969609 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -53.348 flat angles C4'-P-C4' energy: -60.448 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -578.211409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.211409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.211409 (E_RNA) where: Base-Base interactions energy: -354.269 where: short stacking energy: -184.721 Base-Backbone interact. energy: -0.466 local terms energy: -223.476793 where: bonds (distance) C4'-P energy: -52.592 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -53.613 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -33.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -513.572841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.572841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.572841 (E_RNA) where: Base-Base interactions energy: -309.281 where: short stacking energy: -153.300 Base-Backbone interact. energy: -1.275 local terms energy: -203.016834 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -49.975 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -26.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -367.370031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.370031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.370031 (E_RNA) where: Base-Base interactions energy: -198.654 where: short stacking energy: -131.443 Base-Backbone interact. energy: -2.600 local terms energy: -166.116592 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -12.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -269.242436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.242436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.242436 (E_RNA) where: Base-Base interactions energy: -117.125 where: short stacking energy: -89.597 Base-Backbone interact. energy: -0.686 local terms energy: -151.431118 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: 2.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -243.331145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.331145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.331145 (E_RNA) where: Base-Base interactions energy: -114.291 where: short stacking energy: -71.894 Base-Backbone interact. energy: 0.117 local terms energy: -129.157064 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: 1.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -872.058127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.058127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.058127 (E_RNA) where: Base-Base interactions energy: -593.844 where: short stacking energy: -268.439 Base-Backbone interact. energy: -1.662 local terms energy: -276.552843 where: bonds (distance) C4'-P energy: -58.040 bonds (distance) P-C4' energy: -58.815 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -70.621 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: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -839.892996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.892996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.892996 (E_RNA) where: Base-Base interactions energy: -546.467 where: short stacking energy: -231.544 Base-Backbone interact. energy: 0.024 local terms energy: -293.450292 where: bonds (distance) C4'-P energy: -58.663 bonds (distance) P-C4' energy: -62.764 flat angles C4'-P-C4' energy: -60.977 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -74.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -771.427460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.427460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.427460 (E_RNA) where: Base-Base interactions energy: -498.119 where: short stacking energy: -226.612 Base-Backbone interact. energy: 3.021 local terms energy: -276.329222 where: bonds (distance) C4'-P energy: -50.366 bonds (distance) P-C4' energy: -51.259 flat angles C4'-P-C4' energy: -62.123 flat angles P-C4'-P energy: -47.377 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -696.719335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.719335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.719335 (E_RNA) where: Base-Base interactions energy: -484.656 where: short stacking energy: -206.944 Base-Backbone interact. energy: -1.260 local terms energy: -210.803065 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -56.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -571.138178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.138178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.138178 (E_RNA) where: Base-Base interactions energy: -353.760 where: short stacking energy: -192.570 Base-Backbone interact. energy: 0.351 local terms energy: -217.728823 where: bonds (distance) C4'-P energy: -51.880 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -566.497729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.497729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.497729 (E_RNA) where: Base-Base interactions energy: -363.565 where: short stacking energy: -170.494 Base-Backbone interact. energy: 0.837 local terms energy: -203.768763 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -519.825832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.825832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.825832 (E_RNA) where: Base-Base interactions energy: -330.332 where: short stacking energy: -175.270 Base-Backbone interact. energy: 3.332 local terms energy: -192.826511 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -41.066 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: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -278.215297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.215297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.215297 (E_RNA) where: Base-Base interactions energy: -109.506 where: short stacking energy: -102.428 Base-Backbone interact. energy: -0.453 local terms energy: -168.256683 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -54.100 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -9.953 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: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -309.123782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.123782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.123782 (E_RNA) where: Base-Base interactions energy: -166.286 where: short stacking energy: -84.526 Base-Backbone interact. energy: 0.354 local terms energy: -143.192459 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: 4.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -246.596783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.596783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.596783 (E_RNA) where: Base-Base interactions energy: -75.287 where: short stacking energy: -61.451 Base-Backbone interact. energy: -2.541 local terms energy: -168.768389 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -53.106 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: 11.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -867.343325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.343325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.343325 (E_RNA) where: Base-Base interactions energy: -593.051 where: short stacking energy: -266.766 Base-Backbone interact. energy: -1.741 local terms energy: -272.551381 where: bonds (distance) C4'-P energy: -56.706 bonds (distance) P-C4' energy: -56.924 flat angles C4'-P-C4' energy: -58.731 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -63.165 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: 38 Temperature: 0.950000 Total energy: -851.939332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.939332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.939332 (E_RNA) where: Base-Base interactions energy: -570.529 where: short stacking energy: -253.846 Base-Backbone interact. energy: -0.558 local terms energy: -280.852508 where: bonds (distance) C4'-P energy: -52.540 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -62.179 flat angles P-C4'-P energy: -42.649 tors. eta vs tors. theta energy: -71.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -761.952857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.952857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.952857 (E_RNA) where: Base-Base interactions energy: -515.923 where: short stacking energy: -248.883 Base-Backbone interact. energy: -1.144 local terms energy: -244.885150 where: bonds (distance) C4'-P energy: -61.236 bonds (distance) P-C4' energy: -53.459 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -53.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -714.829475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.829475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.829475 (E_RNA) where: Base-Base interactions energy: -459.504 where: short stacking energy: -226.320 Base-Backbone interact. energy: 0.077 local terms energy: -255.401579 where: bonds (distance) C4'-P energy: -47.855 bonds (distance) P-C4' energy: -57.518 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -36.388 tors. eta vs tors. theta energy: -66.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -618.039603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.039603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.039603 (E_RNA) where: Base-Base interactions energy: -380.274 where: short stacking energy: -202.473 Base-Backbone interact. energy: -0.300 local terms energy: -237.466163 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -53.932 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -565.810893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.810893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.810893 (E_RNA) where: Base-Base interactions energy: -340.695 where: short stacking energy: -173.751 Base-Backbone interact. energy: -1.003 local terms energy: -224.112958 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -49.588 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -494.619330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.619330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.619330 (E_RNA) where: Base-Base interactions energy: -287.010 where: short stacking energy: -149.296 Base-Backbone interact. energy: -0.820 local terms energy: -206.789451 where: bonds (distance) C4'-P energy: -50.896 bonds (distance) P-C4' energy: -50.265 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -27.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -288.138512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.138512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.138512 (E_RNA) where: Base-Base interactions energy: -110.498 where: short stacking energy: -97.366 Base-Backbone interact. energy: -1.078 local terms energy: -176.562527 where: bonds (distance) C4'-P energy: -53.751 bonds (distance) P-C4' energy: -60.061 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: 7.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -314.515593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.515593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.515593 (E_RNA) where: Base-Base interactions energy: -150.530 where: short stacking energy: -86.685 Base-Backbone interact. energy: -0.007 local terms energy: -163.978227 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -0.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -236.287947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.287947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.287947 (E_RNA) where: Base-Base interactions energy: -77.668 where: short stacking energy: -64.970 Base-Backbone interact. energy: 1.161 local terms energy: -159.781003 where: bonds (distance) C4'-P energy: -49.428 bonds (distance) P-C4' energy: -52.023 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -0.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -863.005373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.005373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.005373 (E_RNA) where: Base-Base interactions energy: -577.367 where: short stacking energy: -248.223 Base-Backbone interact. energy: -0.952 local terms energy: -284.686567 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -62.434 flat angles C4'-P-C4' energy: -66.547 flat angles P-C4'-P energy: -41.043 tors. eta vs tors. theta energy: -67.055 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: 39 Temperature: 0.950000 Total energy: -773.509618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.509618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.509618 (E_RNA) where: Base-Base interactions energy: -501.774 where: short stacking energy: -206.101 Base-Backbone interact. energy: -0.744 local terms energy: -270.992052 where: bonds (distance) C4'-P energy: -58.857 bonds (distance) P-C4' energy: -62.539 flat angles C4'-P-C4' energy: -57.134 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -54.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -814.851695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.851695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.851695 (E_RNA) where: Base-Base interactions energy: -549.960 where: short stacking energy: -258.168 Base-Backbone interact. energy: -1.446 local terms energy: -263.446363 where: bonds (distance) C4'-P energy: -47.477 bonds (distance) P-C4' energy: -57.102 flat angles C4'-P-C4' energy: -58.149 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -63.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -735.827118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.827118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.827118 (E_RNA) where: Base-Base interactions energy: -474.875 where: short stacking energy: -223.696 Base-Backbone interact. energy: -0.093 local terms energy: -260.859250 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -52.521 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -45.299 tors. eta vs tors. theta energy: -68.918 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: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -602.437516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.437516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.437516 (E_RNA) where: Base-Base interactions energy: -369.612 where: short stacking energy: -195.908 Base-Backbone interact. energy: -3.109 local terms energy: -229.717048 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -54.743 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -566.955429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.955429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.955429 (E_RNA) where: Base-Base interactions energy: -333.651 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.656 local terms energy: -232.648408 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -60.372 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -43.284 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: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -496.235311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.235311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.235311 (E_RNA) where: Base-Base interactions energy: -271.702 where: short stacking energy: -153.762 Base-Backbone interact. energy: -0.695 local terms energy: -223.838219 where: bonds (distance) C4'-P energy: -53.352 bonds (distance) P-C4' energy: -59.702 flat angles C4'-P-C4' energy: -51.657 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -27.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -340.213253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.213253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.213253 (E_RNA) where: Base-Base interactions energy: -149.290 where: short stacking energy: -94.014 Base-Backbone interact. energy: -1.132 local terms energy: -189.791653 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -59.580 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -4.753 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: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -259.171393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.171393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.171393 (E_RNA) where: Base-Base interactions energy: -89.272 where: short stacking energy: -78.651 Base-Backbone interact. energy: -2.572 local terms energy: -167.326759 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -56.053 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -6.057 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: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -224.233691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.233691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.233691 (E_RNA) where: Base-Base interactions energy: -77.256 where: short stacking energy: -55.777 Base-Backbone interact. energy: -1.482 local terms energy: -145.495825 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -45.724 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: 18.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -870.596691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.596691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.596691 (E_RNA) where: Base-Base interactions energy: -586.513 where: short stacking energy: -254.949 Base-Backbone interact. energy: -2.643 local terms energy: -281.441055 where: bonds (distance) C4'-P energy: -58.918 bonds (distance) P-C4' energy: -54.979 flat angles C4'-P-C4' energy: -58.167 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -67.515 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: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -780.338334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.338334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.338334 (E_RNA) where: Base-Base interactions energy: -511.636 where: short stacking energy: -226.034 Base-Backbone interact. energy: -1.296 local terms energy: -267.406648 where: bonds (distance) C4'-P energy: -52.178 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -59.784 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -70.055 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: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -812.352125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.352125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.352125 (E_RNA) where: Base-Base interactions energy: -554.374 where: short stacking energy: -246.609 Base-Backbone interact. energy: -0.864 local terms energy: -257.113482 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -57.123 flat angles P-C4'-P energy: -43.793 tors. eta vs tors. theta energy: -59.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -714.257661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.257661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.257661 (E_RNA) where: Base-Base interactions energy: -445.018 where: short stacking energy: -200.253 Base-Backbone interact. energy: -0.052 local terms energy: -269.187167 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -54.988 flat angles C4'-P-C4' energy: -58.963 flat angles P-C4'-P energy: -49.424 tors. eta vs tors. theta energy: -59.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -616.617761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.617761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.617761 (E_RNA) where: Base-Base interactions energy: -385.683 where: short stacking energy: -199.268 Base-Backbone interact. energy: -0.493 local terms energy: -230.442132 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -27.531 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: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -534.218071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.218071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.218071 (E_RNA) where: Base-Base interactions energy: -301.246 where: short stacking energy: -149.370 Base-Backbone interact. energy: -0.307 local terms energy: -232.665621 where: bonds (distance) C4'-P energy: -52.509 bonds (distance) P-C4' energy: -54.042 flat angles C4'-P-C4' energy: -50.530 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -36.650 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: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -472.492297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.492297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.492297 (E_RNA) where: Base-Base interactions energy: -271.858 where: short stacking energy: -136.213 Base-Backbone interact. energy: -1.120 local terms energy: -199.514664 where: bonds (distance) C4'-P energy: -52.595 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -57.546 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -31.082 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: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -328.530786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.530786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.530786 (E_RNA) where: Base-Base interactions energy: -166.875 where: short stacking energy: -82.293 Base-Backbone interact. energy: 0.083 local terms energy: -161.738696 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -8.403 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: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -245.900454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.900454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.900454 (E_RNA) where: Base-Base interactions energy: -102.545 where: short stacking energy: -81.900 Base-Backbone interact. energy: -1.157 local terms energy: -142.198759 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: 1.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -240.898571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.898571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.898571 (E_RNA) where: Base-Base interactions energy: -87.838 where: short stacking energy: -70.178 Base-Backbone interact. energy: 2.225 local terms energy: -155.285096 where: bonds (distance) C4'-P energy: -58.977 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: 6.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -870.781894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.781894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.781894 (E_RNA) where: Base-Base interactions energy: -582.991 where: short stacking energy: -261.124 Base-Backbone interact. energy: -1.435 local terms energy: -286.355615 where: bonds (distance) C4'-P energy: -57.148 bonds (distance) P-C4' energy: -59.478 flat angles C4'-P-C4' energy: -58.962 flat angles P-C4'-P energy: -44.730 tors. eta vs tors. theta energy: -66.038 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: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -818.698435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.698435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.698435 (E_RNA) where: Base-Base interactions energy: -549.934 where: short stacking energy: -253.212 Base-Backbone interact. energy: -2.807 local terms energy: -265.956991 where: bonds (distance) C4'-P energy: -58.285 bonds (distance) P-C4' energy: -53.336 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -70.606 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: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -772.070121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.070121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.070121 (E_RNA) where: Base-Base interactions energy: -504.899 where: short stacking energy: -245.661 Base-Backbone interact. energy: -0.984 local terms energy: -266.187273 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -52.559 flat angles C4'-P-C4' energy: -55.777 flat angles P-C4'-P energy: -44.122 tors. eta vs tors. theta energy: -68.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -731.049564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.049564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.049564 (E_RNA) where: Base-Base interactions energy: -462.303 where: short stacking energy: -240.336 Base-Backbone interact. energy: -0.269 local terms energy: -268.477469 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -60.625 flat angles P-C4'-P energy: -47.258 tors. eta vs tors. theta energy: -62.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -611.054281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.054281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.054281 (E_RNA) where: Base-Base interactions energy: -395.745 where: short stacking energy: -197.968 Base-Backbone interact. energy: 0.587 local terms energy: -215.896392 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -568.129078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.129078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.129078 (E_RNA) where: Base-Base interactions energy: -347.122 where: short stacking energy: -203.109 Base-Backbone interact. energy: -1.948 local terms energy: -219.059653 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -50.489 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -57.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -475.648323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.648323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.648323 (E_RNA) where: Base-Base interactions energy: -295.713 where: short stacking energy: -148.018 Base-Backbone interact. energy: 3.237 local terms energy: -183.173179 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -21.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -270.329751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.329751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.329751 (E_RNA) where: Base-Base interactions energy: -101.949 where: short stacking energy: -78.043 Base-Backbone interact. energy: -1.571 local terms energy: -166.810459 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -50.769 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -10.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -347.508888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.508888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.508888 (E_RNA) where: Base-Base interactions energy: -164.981 where: short stacking energy: -96.639 Base-Backbone interact. energy: 1.355 local terms energy: -183.882842 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -19.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -234.505268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.505268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.505268 (E_RNA) where: Base-Base interactions energy: -88.734 where: short stacking energy: -77.479 Base-Backbone interact. energy: -2.923 local terms energy: -142.848418 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: 1.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -856.781847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.781847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.781847 (E_RNA) where: Base-Base interactions energy: -568.076 where: short stacking energy: -269.493 Base-Backbone interact. energy: -1.919 local terms energy: -286.786429 where: bonds (distance) C4'-P energy: -56.395 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -62.488 flat angles P-C4'-P energy: -42.943 tors. eta vs tors. theta energy: -75.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -854.524035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.524035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.524035 (E_RNA) where: Base-Base interactions energy: -580.509 where: short stacking energy: -254.247 Base-Backbone interact. energy: -0.602 local terms energy: -273.412689 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -60.209 flat angles C4'-P-C4' energy: -59.103 flat angles P-C4'-P energy: -39.333 tors. eta vs tors. theta energy: -69.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -771.523446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.523446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.523446 (E_RNA) where: Base-Base interactions energy: -504.675 where: short stacking energy: -225.291 Base-Backbone interact. energy: 1.710 local terms energy: -268.558783 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -53.629 flat angles C4'-P-C4' energy: -62.664 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -69.957 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: 42 Temperature: 1.050000 Total energy: -727.521615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.521615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.521615 (E_RNA) where: Base-Base interactions energy: -477.290 where: short stacking energy: -232.637 Base-Backbone interact. energy: -0.639 local terms energy: -249.592520 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -55.715 flat angles C4'-P-C4' energy: -60.099 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -63.307 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: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -590.874948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.874948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.874948 (E_RNA) where: Base-Base interactions energy: -371.355 where: short stacking energy: -190.020 Base-Backbone interact. energy: -0.302 local terms energy: -219.217628 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -42.168 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: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -573.797003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.797003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.797003 (E_RNA) where: Base-Base interactions energy: -355.346 where: short stacking energy: -155.311 Base-Backbone interact. energy: -0.440 local terms energy: -218.011260 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -512.288081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.288081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.288081 (E_RNA) where: Base-Base interactions energy: -301.577 where: short stacking energy: -149.232 Base-Backbone interact. energy: -0.900 local terms energy: -209.810975 where: bonds (distance) C4'-P energy: -53.464 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -290.307597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.307597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.307597 (E_RNA) where: Base-Base interactions energy: -121.877 where: short stacking energy: -101.655 Base-Backbone interact. energy: 0.371 local terms energy: -168.801767 where: bonds (distance) C4'-P energy: -50.818 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -6.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -351.580939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.580939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.580939 (E_RNA) where: Base-Base interactions energy: -182.660 where: short stacking energy: -121.846 Base-Backbone interact. energy: 1.570 local terms energy: -170.491756 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -59.827 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -5.039 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: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -245.938947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.938947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.938947 (E_RNA) where: Base-Base interactions energy: -104.691 where: short stacking energy: -72.950 Base-Backbone interact. energy: -1.111 local terms energy: -140.136621 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: 7.499 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: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -842.583849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.583849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.583849 (E_RNA) where: Base-Base interactions energy: -557.986 where: short stacking energy: -260.787 Base-Backbone interact. energy: -0.355 local terms energy: -284.243482 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -58.079 flat angles C4'-P-C4' energy: -59.708 flat angles P-C4'-P energy: -47.806 tors. eta vs tors. theta energy: -77.103 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: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -819.127753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.127753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.127753 (E_RNA) where: Base-Base interactions energy: -545.880 where: short stacking energy: -249.406 Base-Backbone interact. energy: 0.062 local terms energy: -273.310078 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -59.045 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -40.485 tors. eta vs tors. theta energy: -75.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -814.802410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.802410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.802410 (E_RNA) where: Base-Base interactions energy: -541.117 where: short stacking energy: -231.347 Base-Backbone interact. energy: -0.755 local terms energy: -272.929913 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -60.007 flat angles C4'-P-C4' energy: -65.443 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -60.370 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: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -719.039784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.039784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.039784 (E_RNA) where: Base-Base interactions energy: -463.275 where: short stacking energy: -241.047 Base-Backbone interact. energy: 1.230 local terms energy: -256.994976 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -54.521 flat angles C4'-P-C4' energy: -54.984 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -67.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -603.137614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.137614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.137614 (E_RNA) where: Base-Base interactions energy: -371.095 where: short stacking energy: -202.653 Base-Backbone interact. energy: 0.353 local terms energy: -232.394822 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -52.118 flat angles C4'-P-C4' energy: -59.895 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -502.230444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.230444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.230444 (E_RNA) where: Base-Base interactions energy: -291.937 where: short stacking energy: -154.986 Base-Backbone interact. energy: 0.607 local terms energy: -210.899991 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -51.190 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -27.802 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: 43 Temperature: 1.200000 Total energy: -481.332594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.332594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.332594 (E_RNA) where: Base-Base interactions energy: -283.278 where: short stacking energy: -140.372 Base-Backbone interact. energy: -1.611 local terms energy: -196.443006 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -55.283 flat angles C4'-P-C4' energy: -52.361 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -367.965168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.965168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.965168 (E_RNA) where: Base-Base interactions energy: -208.375 where: short stacking energy: -109.382 Base-Backbone interact. energy: -0.176 local terms energy: -159.413785 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -54.819 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -14.986 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: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -276.605897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.605897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.605897 (E_RNA) where: Base-Base interactions energy: -106.780 where: short stacking energy: -104.778 Base-Backbone interact. energy: -0.258 local terms energy: -169.567849 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -56.186 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -15.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -236.255493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.255493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.255493 (E_RNA) where: Base-Base interactions energy: -98.543 where: short stacking energy: -79.671 Base-Backbone interact. energy: -0.177 local terms energy: -137.536059 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: 3.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -855.445900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.445900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.445900 (E_RNA) where: Base-Base interactions energy: -596.387 where: short stacking energy: -265.585 Base-Backbone interact. energy: -2.415 local terms energy: -256.643661 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -54.882 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -64.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -791.973230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.973230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.973230 (E_RNA) where: Base-Base interactions energy: -515.883 where: short stacking energy: -240.151 Base-Backbone interact. energy: -1.002 local terms energy: -275.087717 where: bonds (distance) C4'-P energy: -47.873 bonds (distance) P-C4' energy: -57.323 flat angles C4'-P-C4' energy: -60.454 flat angles P-C4'-P energy: -41.573 tors. eta vs tors. theta energy: -67.865 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: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -787.004628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.004628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.004628 (E_RNA) where: Base-Base interactions energy: -534.125 where: short stacking energy: -233.302 Base-Backbone interact. energy: -3.315 local terms energy: -249.564552 where: bonds (distance) C4'-P energy: -53.906 bonds (distance) P-C4' energy: -52.198 flat angles C4'-P-C4' energy: -59.047 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -55.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -709.854636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.854636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.854636 (E_RNA) where: Base-Base interactions energy: -443.573 where: short stacking energy: -203.028 Base-Backbone interact. energy: -1.125 local terms energy: -265.156656 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -58.112 flat angles C4'-P-C4' energy: -60.077 flat angles P-C4'-P energy: -45.164 tors. eta vs tors. theta energy: -52.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -613.096281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.096281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.096281 (E_RNA) where: Base-Base interactions energy: -382.557 where: short stacking energy: -188.280 Base-Backbone interact. energy: -0.026 local terms energy: -230.512832 where: bonds (distance) C4'-P energy: -56.190 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -35.987 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -535.255136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.255136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.255136 (E_RNA) where: Base-Base interactions energy: -296.114 where: short stacking energy: -153.087 Base-Backbone interact. energy: -0.156 local terms energy: -238.984665 where: bonds (distance) C4'-P energy: -54.014 bonds (distance) P-C4' energy: -47.512 flat angles C4'-P-C4' energy: -49.253 flat angles P-C4'-P energy: -47.737 tors. eta vs tors. theta energy: -40.469 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: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -457.337804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.337804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.337804 (E_RNA) where: Base-Base interactions energy: -267.895 where: short stacking energy: -116.650 Base-Backbone interact. energy: 3.489 local terms energy: -192.932060 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -53.078 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -16.899 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: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -323.837612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.837612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.837612 (E_RNA) where: Base-Base interactions energy: -153.246 where: short stacking energy: -95.713 Base-Backbone interact. energy: -0.995 local terms energy: -169.595902 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -56.446 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -4.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -288.246028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.246028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.246028 (E_RNA) where: Base-Base interactions energy: -117.662 where: short stacking energy: -67.370 Base-Backbone interact. energy: -1.258 local terms energy: -169.325862 where: bonds (distance) C4'-P energy: -56.093 bonds (distance) P-C4' energy: -52.090 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: 11.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -254.072095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.072095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.072095 (E_RNA) where: Base-Base interactions energy: -87.212 where: short stacking energy: -82.262 Base-Backbone interact. energy: 3.107 local terms energy: -169.966938 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -2.836 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: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -854.425776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.425776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.425776 (E_RNA) where: Base-Base interactions energy: -568.335 where: short stacking energy: -261.325 Base-Backbone interact. energy: -0.157 local terms energy: -285.933213 where: bonds (distance) C4'-P energy: -58.818 bonds (distance) P-C4' energy: -59.814 flat angles C4'-P-C4' energy: -61.747 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -72.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -816.585946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.585946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.585946 (E_RNA) where: Base-Base interactions energy: -535.353 where: short stacking energy: -234.915 Base-Backbone interact. energy: -0.646 local terms energy: -280.586539 where: bonds (distance) C4'-P energy: -59.798 bonds (distance) P-C4' energy: -63.857 flat angles C4'-P-C4' energy: -59.404 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -68.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -755.198461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.198461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.198461 (E_RNA) where: Base-Base interactions energy: -481.944 where: short stacking energy: -230.419 Base-Backbone interact. energy: -2.131 local terms energy: -271.123145 where: bonds (distance) C4'-P energy: -58.175 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -59.616 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -65.038 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: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -745.585989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.585989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.585989 (E_RNA) where: Base-Base interactions energy: -489.502 where: short stacking energy: -232.173 Base-Backbone interact. energy: 0.667 local terms energy: -256.750781 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -56.696 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -59.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -615.080818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.080818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.080818 (E_RNA) where: Base-Base interactions energy: -373.722 where: short stacking energy: -191.835 Base-Backbone interact. energy: -0.967 local terms energy: -240.392313 where: bonds (distance) C4'-P energy: -55.188 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -50.462 flat angles P-C4'-P energy: -39.101 tors. eta vs tors. theta energy: -44.710 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: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -539.283286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.283286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.283286 (E_RNA) where: Base-Base interactions energy: -311.736 where: short stacking energy: -158.337 Base-Backbone interact. energy: -0.710 local terms energy: -226.836935 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -53.592 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -470.895669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.895669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.895669 (E_RNA) where: Base-Base interactions energy: -282.667 where: short stacking energy: -152.496 Base-Backbone interact. energy: -1.275 local terms energy: -186.953730 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -55.828 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -22.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -338.227610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.227610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.227610 (E_RNA) where: Base-Base interactions energy: -168.689 where: short stacking energy: -98.242 Base-Backbone interact. energy: 0.592 local terms energy: -170.130874 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: 1.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -323.555442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.555442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.555442 (E_RNA) where: Base-Base interactions energy: -149.969 where: short stacking energy: -96.091 Base-Backbone interact. energy: -3.059 local terms energy: -170.527980 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -48.332 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -3.514 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: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -244.353017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.353017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.353017 (E_RNA) where: Base-Base interactions energy: -91.426 where: short stacking energy: -74.120 Base-Backbone interact. energy: 1.989 local terms energy: -154.915813 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -55.388 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: 6.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -870.979701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.979701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.979701 (E_RNA) where: Base-Base interactions energy: -592.491 where: short stacking energy: -275.690 Base-Backbone interact. energy: -1.428 local terms energy: -277.060667 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -52.507 flat angles C4'-P-C4' energy: -64.081 flat angles P-C4'-P energy: -38.648 tors. eta vs tors. theta energy: -73.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -817.965101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.965101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.965101 (E_RNA) where: Base-Base interactions energy: -536.836 where: short stacking energy: -253.804 Base-Backbone interact. energy: -1.036 local terms energy: -280.093344 where: bonds (distance) C4'-P energy: -55.313 bonds (distance) P-C4' energy: -60.298 flat angles C4'-P-C4' energy: -63.029 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -63.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -754.167178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.167178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.167178 (E_RNA) where: Base-Base interactions energy: -488.502 where: short stacking energy: -232.734 Base-Backbone interact. energy: -0.050 local terms energy: -265.614808 where: bonds (distance) C4'-P energy: -59.604 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -58.989 flat angles P-C4'-P energy: -36.700 tors. eta vs tors. theta energy: -62.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -709.921966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.921966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.921966 (E_RNA) where: Base-Base interactions energy: -478.673 where: short stacking energy: -198.350 Base-Backbone interact. energy: 1.244 local terms energy: -232.493568 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -53.057 flat angles C4'-P-C4' energy: -55.287 flat angles P-C4'-P energy: -37.535 tors. eta vs tors. theta energy: -47.449 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: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -561.475449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.475449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.475449 (E_RNA) where: Base-Base interactions energy: -334.166 where: short stacking energy: -177.379 Base-Backbone interact. energy: -1.178 local terms energy: -226.131882 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -55.535 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -36.417 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: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -590.671348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.671348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.671348 (E_RNA) where: Base-Base interactions energy: -381.711 where: short stacking energy: -193.050 Base-Backbone interact. energy: -1.263 local terms energy: -207.697088 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -30.300 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: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -457.679435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.679435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.679435 (E_RNA) where: Base-Base interactions energy: -268.174 where: short stacking energy: -136.980 Base-Backbone interact. energy: -1.816 local terms energy: -187.689664 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -17.859 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: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -359.571547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.571547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.571547 (E_RNA) where: Base-Base interactions energy: -196.787 where: short stacking energy: -109.191 Base-Backbone interact. energy: 2.608 local terms energy: -165.392723 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -49.873 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -10.151 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: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -333.739358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.739358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.739358 (E_RNA) where: Base-Base interactions energy: -176.008 where: short stacking energy: -95.697 Base-Backbone interact. energy: 4.225 local terms energy: -161.955735 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -9.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -245.592485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.592485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.592485 (E_RNA) where: Base-Base interactions energy: -103.110 where: short stacking energy: -84.306 Base-Backbone interact. energy: 0.057 local terms energy: -142.539525 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -52.247 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: 8.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -873.776980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.776980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.776980 (E_RNA) where: Base-Base interactions energy: -588.531 where: short stacking energy: -263.736 Base-Backbone interact. energy: -0.596 local terms energy: -284.649225 where: bonds (distance) C4'-P energy: -59.331 bonds (distance) P-C4' energy: -58.142 flat angles C4'-P-C4' energy: -57.730 flat angles P-C4'-P energy: -41.963 tors. eta vs tors. theta energy: -67.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -777.543432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.543432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.543432 (E_RNA) where: Base-Base interactions energy: -494.760 where: short stacking energy: -242.119 Base-Backbone interact. energy: -1.773 local terms energy: -281.010915 where: bonds (distance) C4'-P energy: -54.214 bonds (distance) P-C4' energy: -50.530 flat angles C4'-P-C4' energy: -65.787 flat angles P-C4'-P energy: -45.787 tors. eta vs tors. theta energy: -64.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -799.800950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.800950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.800950 (E_RNA) where: Base-Base interactions energy: -529.071 where: short stacking energy: -247.874 Base-Backbone interact. energy: -0.722 local terms energy: -270.008320 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -56.977 flat angles C4'-P-C4' energy: -55.933 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -67.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -712.673314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.673314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.673314 (E_RNA) where: Base-Base interactions energy: -449.387 where: short stacking energy: -204.476 Base-Backbone interact. energy: -0.224 local terms energy: -263.061806 where: bonds (distance) C4'-P energy: -54.595 bonds (distance) P-C4' energy: -53.604 flat angles C4'-P-C4' energy: -59.292 flat angles P-C4'-P energy: -41.647 tors. eta vs tors. theta energy: -53.925 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: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -571.689189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.689189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.689189 (E_RNA) where: Base-Base interactions energy: -341.441 where: short stacking energy: -179.303 Base-Backbone interact. energy: -0.688 local terms energy: -229.560438 where: bonds (distance) C4'-P energy: -60.516 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -616.243683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.243683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.243683 (E_RNA) where: Base-Base interactions energy: -385.339 where: short stacking energy: -186.450 Base-Backbone interact. energy: -0.686 local terms energy: -230.218807 where: bonds (distance) C4'-P energy: -55.398 bonds (distance) P-C4' energy: -56.419 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -43.036 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: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -462.027344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.027344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.027344 (E_RNA) where: Base-Base interactions energy: -267.014 where: short stacking energy: -129.577 Base-Backbone interact. energy: -2.351 local terms energy: -192.662364 where: bonds (distance) C4'-P energy: -55.545 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -54.160 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -10.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -392.974139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.974139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.974139 (E_RNA) where: Base-Base interactions energy: -201.692 where: short stacking energy: -135.763 Base-Backbone interact. energy: 0.584 local terms energy: -191.865826 where: bonds (distance) C4'-P energy: -50.670 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -18.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -326.552820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.552820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.552820 (E_RNA) where: Base-Base interactions energy: -170.969 where: short stacking energy: -95.836 Base-Backbone interact. energy: -0.288 local terms energy: -155.296097 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -6.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -243.853375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.853375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.853375 (E_RNA) where: Base-Base interactions energy: -80.120 where: short stacking energy: -71.230 Base-Backbone interact. energy: 0.863 local terms energy: -164.595937 where: bonds (distance) C4'-P energy: -51.130 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -7.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -856.857341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.857341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.857341 (E_RNA) where: Base-Base interactions energy: -596.531 where: short stacking energy: -261.679 Base-Backbone interact. energy: -1.807 local terms energy: -258.518792 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -61.145 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -65.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -780.172991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.172991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.172991 (E_RNA) where: Base-Base interactions energy: -501.530 where: short stacking energy: -250.791 Base-Backbone interact. energy: -0.492 local terms energy: -278.150486 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -55.582 flat angles C4'-P-C4' energy: -61.020 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -70.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -800.505291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.505291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.505291 (E_RNA) where: Base-Base interactions energy: -537.798 where: short stacking energy: -223.552 Base-Backbone interact. energy: -0.596 local terms energy: -262.111053 where: bonds (distance) C4'-P energy: -51.751 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -60.693 flat angles P-C4'-P energy: -41.646 tors. eta vs tors. theta energy: -58.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -692.190335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.190335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.190335 (E_RNA) where: Base-Base interactions energy: -438.605 where: short stacking energy: -198.811 Base-Backbone interact. energy: -2.852 local terms energy: -250.733543 where: bonds (distance) C4'-P energy: -56.506 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -58.756 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -53.853 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: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -609.944941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.944941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.944941 (E_RNA) where: Base-Base interactions energy: -388.260 where: short stacking energy: -173.881 Base-Backbone interact. energy: -0.199 local terms energy: -221.486577 where: bonds (distance) C4'-P energy: -48.563 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -557.301019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.301019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.301019 (E_RNA) where: Base-Base interactions energy: -324.014 where: short stacking energy: -189.591 Base-Backbone interact. energy: 0.431 local terms energy: -233.717536 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -62.058 flat angles P-C4'-P energy: -27.856 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: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -476.032650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.032650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.032650 (E_RNA) where: Base-Base interactions energy: -258.675 where: short stacking energy: -124.060 Base-Backbone interact. energy: -0.942 local terms energy: -216.415521 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -58.356 flat angles P-C4'-P energy: -46.457 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -365.851153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.851153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.851153 (E_RNA) where: Base-Base interactions energy: -178.922 where: short stacking energy: -99.852 Base-Backbone interact. energy: -2.123 local terms energy: -184.806322 where: bonds (distance) C4'-P energy: -51.437 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -51.220 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -15.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -345.365696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.365696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.365696 (E_RNA) where: Base-Base interactions energy: -173.944 where: short stacking energy: -114.153 Base-Backbone interact. energy: -0.635 local terms energy: -170.787657 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -16.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -244.415316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.415316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.415316 (E_RNA) where: Base-Base interactions energy: -75.765 where: short stacking energy: -60.508 Base-Backbone interact. energy: -0.799 local terms energy: -167.851254 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -55.868 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: 1.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -861.175068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.175068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.175068 (E_RNA) where: Base-Base interactions energy: -574.074 where: short stacking energy: -249.624 Base-Backbone interact. energy: -0.931 local terms energy: -286.170487 where: bonds (distance) C4'-P energy: -51.311 bonds (distance) P-C4' energy: -60.842 flat angles C4'-P-C4' energy: -65.782 flat angles P-C4'-P energy: -38.368 tors. eta vs tors. theta energy: -69.867 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: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -842.748553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.748553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.748553 (E_RNA) where: Base-Base interactions energy: -558.147 where: short stacking energy: -252.028 Base-Backbone interact. energy: -0.722 local terms energy: -283.878754 where: bonds (distance) C4'-P energy: -59.227 bonds (distance) P-C4' energy: -64.755 flat angles C4'-P-C4' energy: -56.191 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -69.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -774.994255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.994255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.994255 (E_RNA) where: Base-Base interactions energy: -507.110 where: short stacking energy: -251.710 Base-Backbone interact. energy: -0.114 local terms energy: -267.770332 where: bonds (distance) C4'-P energy: -53.250 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -60.474 flat angles P-C4'-P energy: -37.470 tors. eta vs tors. theta energy: -69.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -725.480046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.480046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.480046 (E_RNA) where: Base-Base interactions energy: -475.535 where: short stacking energy: -222.332 Base-Backbone interact. energy: -1.069 local terms energy: -248.875196 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -60.375 flat angles C4'-P-C4' energy: -60.616 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -57.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -626.386825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.386825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.386825 (E_RNA) where: Base-Base interactions energy: -393.870 where: short stacking energy: -201.424 Base-Backbone interact. energy: -1.031 local terms energy: -231.485885 where: bonds (distance) C4'-P energy: -51.967 bonds (distance) P-C4' energy: -56.264 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -529.616685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.616685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.616685 (E_RNA) where: Base-Base interactions energy: -312.476 where: short stacking energy: -151.166 Base-Backbone interact. energy: 0.234 local terms energy: -217.374778 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -54.955 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -28.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -494.162719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.162719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.162719 (E_RNA) where: Base-Base interactions energy: -298.740 where: short stacking energy: -143.406 Base-Backbone interact. energy: 0.977 local terms energy: -196.399555 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -32.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -388.649997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.649997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.649997 (E_RNA) where: Base-Base interactions energy: -213.464 where: short stacking energy: -110.411 Base-Backbone interact. energy: 0.672 local terms energy: -175.857804 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -48.336 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -12.336 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: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -350.929853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.929853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.929853 (E_RNA) where: Base-Base interactions energy: -175.652 where: short stacking energy: -92.658 Base-Backbone interact. energy: 1.614 local terms energy: -176.892555 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -25.969 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: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -231.250653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.250653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.250653 (E_RNA) where: Base-Base interactions energy: -81.732 where: short stacking energy: -71.719 Base-Backbone interact. energy: -2.062 local terms energy: -147.457417 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -57.060 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: 6.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -843.942544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.942544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.942544 (E_RNA) where: Base-Base interactions energy: -563.112 where: short stacking energy: -266.205 Base-Backbone interact. energy: 0.170 local terms energy: -281.000054 where: bonds (distance) C4'-P energy: -52.495 bonds (distance) P-C4' energy: -56.062 flat angles C4'-P-C4' energy: -58.345 flat angles P-C4'-P energy: -43.240 tors. eta vs tors. theta energy: -70.858 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: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -831.131427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.131427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.131427 (E_RNA) where: Base-Base interactions energy: -559.751 where: short stacking energy: -246.046 Base-Backbone interact. energy: -1.055 local terms energy: -270.325203 where: bonds (distance) C4'-P energy: -58.022 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -56.803 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -68.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -778.284326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.284326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.284326 (E_RNA) where: Base-Base interactions energy: -515.152 where: short stacking energy: -227.011 Base-Backbone interact. energy: 0.201 local terms energy: -263.333428 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -61.646 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -69.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -708.875009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.875009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.875009 (E_RNA) where: Base-Base interactions energy: -441.662 where: short stacking energy: -213.577 Base-Backbone interact. energy: -3.533 local terms energy: -263.679798 where: bonds (distance) C4'-P energy: -56.837 bonds (distance) P-C4' energy: -53.995 flat angles C4'-P-C4' energy: -55.864 flat angles P-C4'-P energy: -44.020 tors. eta vs tors. theta energy: -52.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -598.936298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.936298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.936298 (E_RNA) where: Base-Base interactions energy: -370.202 where: short stacking energy: -169.059 Base-Backbone interact. energy: -0.684 local terms energy: -228.049709 where: bonds (distance) C4'-P energy: -53.064 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -56.021 flat angles P-C4'-P energy: -36.671 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -510.380295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.380295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.380295 (E_RNA) where: Base-Base interactions energy: -291.579 where: short stacking energy: -163.559 Base-Backbone interact. energy: -1.921 local terms energy: -216.880498 where: bonds (distance) C4'-P energy: -52.580 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -60.538 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -34.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -488.281298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.281298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.281298 (E_RNA) where: Base-Base interactions energy: -277.119 where: short stacking energy: -140.435 Base-Backbone interact. energy: -1.315 local terms energy: -209.846677 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -56.062 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -21.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -402.679602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.679602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.679602 (E_RNA) where: Base-Base interactions energy: -216.948 where: short stacking energy: -120.304 Base-Backbone interact. energy: 2.950 local terms energy: -188.681132 where: bonds (distance) C4'-P energy: -51.246 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -24.700 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: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -375.684491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.684491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.684491 (E_RNA) where: Base-Base interactions energy: -197.179 where: short stacking energy: -113.262 Base-Backbone interact. energy: -1.462 local terms energy: -177.044123 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -51.871 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -9.267 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: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -232.544836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.544836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.544836 (E_RNA) where: Base-Base interactions energy: -76.765 where: short stacking energy: -67.106 Base-Backbone interact. energy: -0.685 local terms energy: -155.095745 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -50.943 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: 6.959 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: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -860.859860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.859860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.859860 (E_RNA) where: Base-Base interactions energy: -581.793 where: short stacking energy: -272.525 Base-Backbone interact. energy: -0.742 local terms energy: -278.324624 where: bonds (distance) C4'-P energy: -54.105 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -62.395 flat angles P-C4'-P energy: -39.579 tors. eta vs tors. theta energy: -74.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -835.877474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.877474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.877474 (E_RNA) where: Base-Base interactions energy: -576.724 where: short stacking energy: -239.432 Base-Backbone interact. energy: -0.908 local terms energy: -258.245468 where: bonds (distance) C4'-P energy: -57.192 bonds (distance) P-C4' energy: -52.536 flat angles C4'-P-C4' energy: -57.516 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -56.194 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: 51 Temperature: 1.000000 Total energy: -807.234505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.234505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.234505 (E_RNA) where: Base-Base interactions energy: -525.679 where: short stacking energy: -233.604 Base-Backbone interact. energy: -2.133 local terms energy: -279.422440 where: bonds (distance) C4'-P energy: -54.792 bonds (distance) P-C4' energy: -54.592 flat angles C4'-P-C4' energy: -65.391 flat angles P-C4'-P energy: -41.751 tors. eta vs tors. theta energy: -62.897 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: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -633.617882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.617882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.617882 (E_RNA) where: Base-Base interactions energy: -395.286 where: short stacking energy: -185.010 Base-Backbone interact. energy: 1.113 local terms energy: -239.444609 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -54.244 flat angles C4'-P-C4' energy: -55.039 flat angles P-C4'-P energy: -39.798 tors. eta vs tors. theta energy: -43.304 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: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -684.390116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.390116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.390116 (E_RNA) where: Base-Base interactions energy: -430.630 where: short stacking energy: -197.293 Base-Backbone interact. energy: -0.239 local terms energy: -253.521429 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -53.784 flat angles C4'-P-C4' energy: -54.836 flat angles P-C4'-P energy: -43.475 tors. eta vs tors. theta energy: -54.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -535.746846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.746846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.746846 (E_RNA) where: Base-Base interactions energy: -343.458 where: short stacking energy: -151.969 Base-Backbone interact. energy: -2.148 local terms energy: -190.141180 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -26.622 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: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -405.468859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.468859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.468859 (E_RNA) where: Base-Base interactions energy: -219.768 where: short stacking energy: -119.927 Base-Backbone interact. energy: -0.291 local terms energy: -185.410213 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -11.860 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: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -385.270064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.270064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.270064 (E_RNA) where: Base-Base interactions energy: -207.241 where: short stacking energy: -115.468 Base-Backbone interact. energy: -2.184 local terms energy: -175.844182 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -14.474 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: 51 Temperature: 1.300000 Total energy: -369.968164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.968164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.968164 (E_RNA) where: Base-Base interactions energy: -183.220 where: short stacking energy: -111.129 Base-Backbone interact. energy: 0.365 local terms energy: -187.113111 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -56.118 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -16.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -240.867690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.867690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.867690 (E_RNA) where: Base-Base interactions energy: -86.236 where: short stacking energy: -78.485 Base-Backbone interact. energy: 0.620 local terms energy: -155.251093 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -2.622 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: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -873.377184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.377184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.377184 (E_RNA) where: Base-Base interactions energy: -595.577 where: short stacking energy: -266.960 Base-Backbone interact. energy: 0.208 local terms energy: -278.008191 where: bonds (distance) C4'-P energy: -57.022 bonds (distance) P-C4' energy: -52.610 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -43.334 tors. eta vs tors. theta energy: -68.545 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: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -830.382097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.382097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.382097 (E_RNA) where: Base-Base interactions energy: -560.863 where: short stacking energy: -241.123 Base-Backbone interact. energy: -1.298 local terms energy: -268.220902 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -56.299 flat angles C4'-P-C4' energy: -59.244 flat angles P-C4'-P energy: -42.629 tors. eta vs tors. theta energy: -60.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -803.569590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.569590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.569590 (E_RNA) where: Base-Base interactions energy: -521.838 where: short stacking energy: -234.903 Base-Backbone interact. energy: -0.178 local terms energy: -281.553938 where: bonds (distance) C4'-P energy: -60.704 bonds (distance) P-C4' energy: -59.408 flat angles C4'-P-C4' energy: -60.801 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -65.595 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: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -676.020881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.020881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.020881 (E_RNA) where: Base-Base interactions energy: -425.657 where: short stacking energy: -205.728 Base-Backbone interact. energy: -0.888 local terms energy: -249.475710 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -57.175 flat angles C4'-P-C4' energy: -59.049 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -56.275 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: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -686.048626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.048626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.048626 (E_RNA) where: Base-Base interactions energy: -440.657 where: short stacking energy: -197.268 Base-Backbone interact. energy: -1.078 local terms energy: -244.313399 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -55.294 flat angles P-C4'-P energy: -40.016 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -534.459290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.459290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.459290 (E_RNA) where: Base-Base interactions energy: -337.162 where: short stacking energy: -162.637 Base-Backbone interact. energy: 0.424 local terms energy: -197.720906 where: bonds (distance) C4'-P energy: -51.076 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -28.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -418.209445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.209445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.209445 (E_RNA) where: Base-Base interactions energy: -230.183 where: short stacking energy: -120.400 Base-Backbone interact. energy: 1.934 local terms energy: -189.960602 where: bonds (distance) C4'-P energy: -50.127 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -11.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -351.666778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.666778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.666778 (E_RNA) where: Base-Base interactions energy: -171.202 where: short stacking energy: -110.321 Base-Backbone interact. energy: -0.158 local terms energy: -180.306611 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -54.794 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -4.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -344.319610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.319610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.319610 (E_RNA) where: Base-Base interactions energy: -173.981 where: short stacking energy: -98.033 Base-Backbone interact. energy: -1.902 local terms energy: -168.435969 where: bonds (distance) C4'-P energy: -48.627 bonds (distance) P-C4' energy: -51.116 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -12.580 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: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -257.353179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.353179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.353179 (E_RNA) where: Base-Base interactions energy: -91.254 where: short stacking energy: -80.219 Base-Backbone interact. energy: -3.326 local terms energy: -162.773875 where: bonds (distance) C4'-P energy: -52.962 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: 0.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -853.017734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.017734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.017734 (E_RNA) where: Base-Base interactions energy: -575.923 where: short stacking energy: -269.857 Base-Backbone interact. energy: -1.785 local terms energy: -275.309285 where: bonds (distance) C4'-P energy: -52.719 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -66.442 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -74.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -822.448135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.448135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.448135 (E_RNA) where: Base-Base interactions energy: -551.519 where: short stacking energy: -239.602 Base-Backbone interact. energy: -0.554 local terms energy: -270.375154 where: bonds (distance) C4'-P energy: -52.185 bonds (distance) P-C4' energy: -60.238 flat angles C4'-P-C4' energy: -66.861 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -58.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -819.089492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.089492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.089492 (E_RNA) where: Base-Base interactions energy: -555.313 where: short stacking energy: -263.367 Base-Backbone interact. energy: -1.104 local terms energy: -262.672786 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -64.762 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -75.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -736.607977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.607977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.607977 (E_RNA) where: Base-Base interactions energy: -466.127 where: short stacking energy: -239.463 Base-Backbone interact. energy: 0.301 local terms energy: -270.782096 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -50.447 flat angles C4'-P-C4' energy: -60.750 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -71.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -647.527513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.527513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.527513 (E_RNA) where: Base-Base interactions energy: -403.954 where: short stacking energy: -194.868 Base-Backbone interact. energy: -1.378 local terms energy: -242.195641 where: bonds (distance) C4'-P energy: -53.047 bonds (distance) P-C4' energy: -56.557 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -502.467257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.467257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.467257 (E_RNA) where: Base-Base interactions energy: -274.396 where: short stacking energy: -159.885 Base-Backbone interact. energy: -1.217 local terms energy: -226.854096 where: bonds (distance) C4'-P energy: -52.252 bonds (distance) P-C4' energy: -58.910 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -37.126 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: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -419.670735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.670735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.670735 (E_RNA) where: Base-Base interactions energy: -241.913 where: short stacking energy: -135.636 Base-Backbone interact. energy: 1.764 local terms energy: -179.521733 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -16.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -353.657966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.657966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.657966 (E_RNA) where: Base-Base interactions energy: -154.671 where: short stacking energy: -99.448 Base-Backbone interact. energy: -0.243 local terms energy: -198.743995 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -54.624 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -13.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -389.002059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.002059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.002059 (E_RNA) where: Base-Base interactions energy: -208.187 where: short stacking energy: -98.288 Base-Backbone interact. energy: -1.111 local terms energy: -179.704525 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -52.909 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -10.678 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: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -240.328659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.328659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.328659 (E_RNA) where: Base-Base interactions energy: -106.784 where: short stacking energy: -80.414 Base-Backbone interact. energy: -1.613 local terms energy: -131.932118 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -4.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -881.816335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.816335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.816335 (E_RNA) where: Base-Base interactions energy: -607.902 where: short stacking energy: -245.172 Base-Backbone interact. energy: -0.184 local terms energy: -273.730437 where: bonds (distance) C4'-P energy: -61.180 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -60.740 flat angles P-C4'-P energy: -41.236 tors. eta vs tors. theta energy: -59.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -838.428189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.428189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.428189 (E_RNA) where: Base-Base interactions energy: -547.999 where: short stacking energy: -244.013 Base-Backbone interact. energy: -0.898 local terms energy: -289.530921 where: bonds (distance) C4'-P energy: -57.170 bonds (distance) P-C4' energy: -54.765 flat angles C4'-P-C4' energy: -61.480 flat angles P-C4'-P energy: -40.126 tors. eta vs tors. theta energy: -75.991 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: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -824.257299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.257299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.257299 (E_RNA) where: Base-Base interactions energy: -549.071 where: short stacking energy: -249.846 Base-Backbone interact. energy: 1.115 local terms energy: -276.300906 where: bonds (distance) C4'-P energy: -51.056 bonds (distance) P-C4' energy: -60.132 flat angles C4'-P-C4' energy: -54.023 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -78.377 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: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -721.376804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.376804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.376804 (E_RNA) where: Base-Base interactions energy: -464.125 where: short stacking energy: -211.780 Base-Backbone interact. energy: -2.064 local terms energy: -255.188613 where: bonds (distance) C4'-P energy: -49.792 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -37.560 tors. eta vs tors. theta energy: -63.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -622.105733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.105733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.105733 (E_RNA) where: Base-Base interactions energy: -388.608 where: short stacking energy: -181.878 Base-Backbone interact. energy: -0.982 local terms energy: -232.515430 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -58.340 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -51.052 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: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -540.576669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.576669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.576669 (E_RNA) where: Base-Base interactions energy: -323.733 where: short stacking energy: -173.749 Base-Backbone interact. energy: 0.351 local terms energy: -217.195175 where: bonds (distance) C4'-P energy: -50.347 bonds (distance) P-C4' energy: -52.792 flat angles C4'-P-C4' energy: -48.887 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -444.797506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.797506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.797506 (E_RNA) where: Base-Base interactions energy: -250.084 where: short stacking energy: -121.731 Base-Backbone interact. energy: -2.213 local terms energy: -192.500049 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -31.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -331.314481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.314481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.314481 (E_RNA) where: Base-Base interactions energy: -164.307 where: short stacking energy: -86.314 Base-Backbone interact. energy: -0.473 local terms energy: -166.534660 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: 5.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -343.489252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.489252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.489252 (E_RNA) where: Base-Base interactions energy: -177.097 where: short stacking energy: -90.113 Base-Backbone interact. energy: -2.420 local terms energy: -163.971883 where: bonds (distance) C4'-P energy: -47.743 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: 1.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -249.688258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.688258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.688258 (E_RNA) where: Base-Base interactions energy: -92.596 where: short stacking energy: -68.918 Base-Backbone interact. energy: -2.241 local terms energy: -154.851673 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -881.508559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.508559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.508559 (E_RNA) where: Base-Base interactions energy: -597.921 where: short stacking energy: -259.436 Base-Backbone interact. energy: -1.559 local terms energy: -282.028525 where: bonds (distance) C4'-P energy: -50.863 bonds (distance) P-C4' energy: -55.677 flat angles C4'-P-C4' energy: -64.474 flat angles P-C4'-P energy: -37.941 tors. eta vs tors. theta energy: -73.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -849.828736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.828736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.828736 (E_RNA) where: Base-Base interactions energy: -565.316 where: short stacking energy: -255.163 Base-Backbone interact. energy: -1.503 local terms energy: -283.010304 where: bonds (distance) C4'-P energy: -48.351 bonds (distance) P-C4' energy: -56.074 flat angles C4'-P-C4' energy: -57.879 flat angles P-C4'-P energy: -46.060 tors. eta vs tors. theta energy: -74.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -791.930723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.930723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.930723 (E_RNA) where: Base-Base interactions energy: -513.175 where: short stacking energy: -249.972 Base-Backbone interact. energy: -2.487 local terms energy: -276.269465 where: bonds (distance) C4'-P energy: -57.617 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -57.452 flat angles P-C4'-P energy: -38.471 tors. eta vs tors. theta energy: -69.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -725.933952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.933952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.933952 (E_RNA) where: Base-Base interactions energy: -466.923 where: short stacking energy: -221.419 Base-Backbone interact. energy: -0.428 local terms energy: -258.583045 where: bonds (distance) C4'-P energy: -50.671 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -62.963 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -63.007 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: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -639.655331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.655331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.655331 (E_RNA) where: Base-Base interactions energy: -396.579 where: short stacking energy: -195.360 Base-Backbone interact. energy: -2.578 local terms energy: -240.498802 where: bonds (distance) C4'-P energy: -57.925 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -515.062129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.062129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.062129 (E_RNA) where: Base-Base interactions energy: -308.117 where: short stacking energy: -141.872 Base-Backbone interact. energy: -1.660 local terms energy: -205.284940 where: bonds (distance) C4'-P energy: -52.768 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -51.092 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -23.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -431.434848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.434848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.434848 (E_RNA) where: Base-Base interactions energy: -260.123 where: short stacking energy: -127.775 Base-Backbone interact. energy: 0.027 local terms energy: -171.339451 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -19.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -329.634819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.634819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.634819 (E_RNA) where: Base-Base interactions energy: -156.483 where: short stacking energy: -85.911 Base-Backbone interact. energy: -0.131 local terms energy: -173.020363 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -52.180 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: 4.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -358.560431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.560431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.560431 (E_RNA) where: Base-Base interactions energy: -192.733 where: short stacking energy: -106.568 Base-Backbone interact. energy: -0.557 local terms energy: -165.270363 where: bonds (distance) C4'-P energy: -51.344 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -4.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -230.412831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.412831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.412831 (E_RNA) where: Base-Base interactions energy: -87.735 where: short stacking energy: -65.792 Base-Backbone interact. energy: 0.253 local terms energy: -142.931461 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -42.266 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: 7.916 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: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -888.707895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.707895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.707895 (E_RNA) where: Base-Base interactions energy: -603.807 where: short stacking energy: -251.969 Base-Backbone interact. energy: -1.067 local terms energy: -283.833269 where: bonds (distance) C4'-P energy: -51.022 bonds (distance) P-C4' energy: -55.590 flat angles C4'-P-C4' energy: -62.895 flat angles P-C4'-P energy: -45.248 tors. eta vs tors. theta energy: -69.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -851.303474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.303474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.303474 (E_RNA) where: Base-Base interactions energy: -561.134 where: short stacking energy: -251.500 Base-Backbone interact. energy: -1.602 local terms energy: -288.566925 where: bonds (distance) C4'-P energy: -57.613 bonds (distance) P-C4' energy: -52.146 flat angles C4'-P-C4' energy: -61.353 flat angles P-C4'-P energy: -40.343 tors. eta vs tors. theta energy: -77.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -807.556659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.556659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.556659 (E_RNA) where: Base-Base interactions energy: -534.307 where: short stacking energy: -245.124 Base-Backbone interact. energy: -1.458 local terms energy: -271.791192 where: bonds (distance) C4'-P energy: -56.684 bonds (distance) P-C4' energy: -59.393 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -74.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -718.845678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.845678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.845678 (E_RNA) where: Base-Base interactions energy: -475.003 where: short stacking energy: -227.937 Base-Backbone interact. energy: -0.713 local terms energy: -243.129886 where: bonds (distance) C4'-P energy: -51.413 bonds (distance) P-C4' energy: -54.423 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -54.800 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: 56 Temperature: 1.100000 Total energy: -618.650651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.650651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.650651 (E_RNA) where: Base-Base interactions energy: -394.907 where: short stacking energy: -186.203 Base-Backbone interact. energy: -0.379 local terms energy: -223.364701 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -539.473429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.473429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.473429 (E_RNA) where: Base-Base interactions energy: -326.726 where: short stacking energy: -153.157 Base-Backbone interact. energy: -1.856 local terms energy: -210.890672 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -55.496 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -30.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -422.503331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.503331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.503331 (E_RNA) where: Base-Base interactions energy: -222.200 where: short stacking energy: -127.219 Base-Backbone interact. energy: -0.572 local terms energy: -199.731272 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -50.891 flat angles C4'-P-C4' energy: -58.672 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -14.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -313.145748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.145748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.145748 (E_RNA) where: Base-Base interactions energy: -125.505 where: short stacking energy: -87.393 Base-Backbone interact. energy: -1.283 local terms energy: -186.358020 where: bonds (distance) C4'-P energy: -54.065 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -3.782 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: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -331.293701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.293701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.293701 (E_RNA) where: Base-Base interactions energy: -175.564 where: short stacking energy: -93.214 Base-Backbone interact. energy: 0.603 local terms energy: -156.332041 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -50.276 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -10.322 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: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -217.748083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.748083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.748083 (E_RNA) where: Base-Base interactions energy: -73.679 where: short stacking energy: -71.680 Base-Backbone interact. energy: -0.302 local terms energy: -143.767104 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: 6.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -878.823721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.823721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.823721 (E_RNA) where: Base-Base interactions energy: -617.576 where: short stacking energy: -269.137 Base-Backbone interact. energy: -1.655 local terms energy: -259.592063 where: bonds (distance) C4'-P energy: -53.136 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -59.269 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -69.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -808.837422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.837422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.837422 (E_RNA) where: Base-Base interactions energy: -543.979 where: short stacking energy: -237.665 Base-Backbone interact. energy: -1.671 local terms energy: -263.187532 where: bonds (distance) C4'-P energy: -46.786 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -59.041 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -66.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -816.902505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.902505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.902505 (E_RNA) where: Base-Base interactions energy: -548.802 where: short stacking energy: -244.232 Base-Backbone interact. energy: -0.902 local terms energy: -267.199194 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -52.224 flat angles C4'-P-C4' energy: -64.979 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -62.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -706.931948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.931948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.931948 (E_RNA) where: Base-Base interactions energy: -463.074 where: short stacking energy: -220.936 Base-Backbone interact. energy: -1.368 local terms energy: -242.489451 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -57.044 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -57.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -606.904826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.904826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.904826 (E_RNA) where: Base-Base interactions energy: -392.889 where: short stacking energy: -177.762 Base-Backbone interact. energy: 3.083 local terms energy: -217.098410 where: bonds (distance) C4'-P energy: -53.705 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -40.728 tors. eta vs tors. theta energy: -32.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -527.468249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.468249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.468249 (E_RNA) where: Base-Base interactions energy: -328.302 where: short stacking energy: -180.651 Base-Backbone interact. energy: 7.043 local terms energy: -206.208796 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -34.391 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: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -410.503493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.503493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.503493 (E_RNA) where: Base-Base interactions energy: -210.470 where: short stacking energy: -129.479 Base-Backbone interact. energy: -0.347 local terms energy: -199.686542 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -50.703 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -17.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -322.802117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.802117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.802117 (E_RNA) where: Base-Base interactions energy: -160.682 where: short stacking energy: -98.322 Base-Backbone interact. energy: -2.119 local terms energy: -160.000625 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -3.296 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: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -277.031052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.031052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.031052 (E_RNA) where: Base-Base interactions energy: -107.193 where: short stacking energy: -92.032 Base-Backbone interact. energy: -1.808 local terms energy: -168.029911 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: 0.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -238.453660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.453660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.453660 (E_RNA) where: Base-Base interactions energy: -71.645 where: short stacking energy: -52.160 Base-Backbone interact. energy: -0.751 local terms energy: -166.058024 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: 5.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -903.244549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.244549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.244549 (E_RNA) where: Base-Base interactions energy: -633.226 where: short stacking energy: -263.246 Base-Backbone interact. energy: -1.656 local terms energy: -268.362814 where: bonds (distance) C4'-P energy: -53.258 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -59.017 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -69.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -821.630935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.630935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.630935 (E_RNA) where: Base-Base interactions energy: -543.655 where: short stacking energy: -246.595 Base-Backbone interact. energy: -1.595 local terms energy: -276.380576 where: bonds (distance) C4'-P energy: -59.376 bonds (distance) P-C4' energy: -52.131 flat angles C4'-P-C4' energy: -58.189 flat angles P-C4'-P energy: -37.466 tors. eta vs tors. theta energy: -69.219 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: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -833.429060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.429060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.429060 (E_RNA) where: Base-Base interactions energy: -545.741 where: short stacking energy: -243.023 Base-Backbone interact. energy: -1.966 local terms energy: -285.722379 where: bonds (distance) C4'-P energy: -51.393 bonds (distance) P-C4' energy: -62.631 flat angles C4'-P-C4' energy: -62.349 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -69.397 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: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -698.599276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.599276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.599276 (E_RNA) where: Base-Base interactions energy: -455.387 where: short stacking energy: -213.233 Base-Backbone interact. energy: 0.668 local terms energy: -243.880272 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -62.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -618.852475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.852475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.852475 (E_RNA) where: Base-Base interactions energy: -401.200 where: short stacking energy: -184.650 Base-Backbone interact. energy: -1.243 local terms energy: -216.409711 where: bonds (distance) C4'-P energy: -52.014 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -548.098663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.098663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.098663 (E_RNA) where: Base-Base interactions energy: -341.132 where: short stacking energy: -172.663 Base-Backbone interact. energy: -0.522 local terms energy: -206.445244 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -33.185 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: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -356.950194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.950194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.950194 (E_RNA) where: Base-Base interactions energy: -164.731 where: short stacking energy: -113.167 Base-Backbone interact. energy: -1.917 local terms energy: -190.302769 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -53.943 flat angles C4'-P-C4' energy: -46.659 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -12.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -410.655678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.655678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.655678 (E_RNA) where: Base-Base interactions energy: -228.784 where: short stacking energy: -130.925 Base-Backbone interact. energy: -0.606 local terms energy: -181.265471 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -15.509 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: 58 Temperature: 1.300000 Total energy: -253.447767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.447767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.447767 (E_RNA) where: Base-Base interactions energy: -98.490 where: short stacking energy: -83.443 Base-Backbone interact. energy: -0.040 local terms energy: -154.916919 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -1.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -223.652900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.652900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.652900 (E_RNA) where: Base-Base interactions energy: -94.489 where: short stacking energy: -61.158 Base-Backbone interact. energy: -1.017 local terms energy: -128.147344 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: 8.684 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: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -890.923176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.923176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.923176 (E_RNA) where: Base-Base interactions energy: -614.111 where: short stacking energy: -268.817 Base-Backbone interact. energy: 1.725 local terms energy: -278.536919 where: bonds (distance) C4'-P energy: -49.997 bonds (distance) P-C4' energy: -63.153 flat angles C4'-P-C4' energy: -61.041 flat angles P-C4'-P energy: -37.415 tors. eta vs tors. theta energy: -66.930 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: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -853.613604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.613604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.613604 (E_RNA) where: Base-Base interactions energy: -570.567 where: short stacking energy: -263.488 Base-Backbone interact. energy: -1.290 local terms energy: -281.756339 where: bonds (distance) C4'-P energy: -54.392 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -62.993 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -86.199 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: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -816.187800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.187800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.187800 (E_RNA) where: Base-Base interactions energy: -548.318 where: short stacking energy: -253.727 Base-Backbone interact. energy: -1.724 local terms energy: -266.145287 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -63.746 flat angles P-C4'-P energy: -38.736 tors. eta vs tors. theta energy: -64.769 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: 59 Temperature: 1.050000 Total energy: -728.461735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.461735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.461735 (E_RNA) where: Base-Base interactions energy: -466.342 where: short stacking energy: -227.095 Base-Backbone interact. energy: -1.261 local terms energy: -260.858721 where: bonds (distance) C4'-P energy: -56.680 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -52.435 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -63.738 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: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -624.690809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.690809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.690809 (E_RNA) where: Base-Base interactions energy: -387.755 where: short stacking energy: -185.567 Base-Backbone interact. energy: -2.423 local terms energy: -234.512644 where: bonds (distance) C4'-P energy: -48.110 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -57.156 flat angles P-C4'-P energy: -31.246 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: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -566.149979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.149979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.149979 (E_RNA) where: Base-Base interactions energy: -335.598 where: short stacking energy: -167.752 Base-Backbone interact. energy: -2.515 local terms energy: -228.037068 where: bonds (distance) C4'-P energy: -51.141 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -54.484 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -35.155 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: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -436.037880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.037880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.037880 (E_RNA) where: Base-Base interactions energy: -243.174 where: short stacking energy: -128.756 Base-Backbone interact. energy: -0.786 local terms energy: -192.078042 where: bonds (distance) C4'-P energy: -52.724 bonds (distance) P-C4' energy: -57.523 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -20.481 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: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -335.561828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.561828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.561828 (E_RNA) where: Base-Base interactions energy: -174.704 where: short stacking energy: -106.077 Base-Backbone interact. energy: -1.659 local terms energy: -159.199022 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -6.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -258.161346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.161346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.161346 (E_RNA) where: Base-Base interactions energy: -79.754 where: short stacking energy: -79.556 Base-Backbone interact. energy: 1.001 local terms energy: -179.408098 where: bonds (distance) C4'-P energy: -50.003 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -13.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -249.806207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.806207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.806207 (E_RNA) where: Base-Base interactions energy: -94.857 where: short stacking energy: -87.047 Base-Backbone interact. energy: 0.391 local terms energy: -155.340509 where: bonds (distance) C4'-P energy: -56.138 bonds (distance) P-C4' energy: -50.588 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -13.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -886.704588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.704588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.704588 (E_RNA) where: Base-Base interactions energy: -609.394 where: short stacking energy: -264.660 Base-Backbone interact. energy: -0.471 local terms energy: -276.839196 where: bonds (distance) C4'-P energy: -54.927 bonds (distance) P-C4' energy: -54.000 flat angles C4'-P-C4' energy: -60.453 flat angles P-C4'-P energy: -42.479 tors. eta vs tors. theta energy: -64.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -827.280341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.280341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.280341 (E_RNA) where: Base-Base interactions energy: -540.098 where: short stacking energy: -247.069 Base-Backbone interact. energy: -1.433 local terms energy: -285.749536 where: bonds (distance) C4'-P energy: -54.105 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -63.405 flat angles P-C4'-P energy: -46.923 tors. eta vs tors. theta energy: -71.582 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: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -822.591561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.591561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.591561 (E_RNA) where: Base-Base interactions energy: -546.345 where: short stacking energy: -244.660 Base-Backbone interact. energy: -1.314 local terms energy: -274.932082 where: bonds (distance) C4'-P energy: -49.241 bonds (distance) P-C4' energy: -54.917 flat angles C4'-P-C4' energy: -60.280 flat angles P-C4'-P energy: -45.449 tors. eta vs tors. theta energy: -65.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -711.864775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.864775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.864775 (E_RNA) where: Base-Base interactions energy: -459.322 where: short stacking energy: -199.238 Base-Backbone interact. energy: -1.419 local terms energy: -251.123340 where: bonds (distance) C4'-P energy: -46.041 bonds (distance) P-C4' energy: -54.515 flat angles C4'-P-C4' energy: -56.303 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -60.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -619.936722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.936722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.936722 (E_RNA) where: Base-Base interactions energy: -388.325 where: short stacking energy: -176.351 Base-Backbone interact. energy: 1.633 local terms energy: -233.245278 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -56.065 flat angles C4'-P-C4' energy: -54.227 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -554.118872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.118872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.118872 (E_RNA) where: Base-Base interactions energy: -337.478 where: short stacking energy: -149.536 Base-Backbone interact. energy: 4.275 local terms energy: -220.916294 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -54.914 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -423.353853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.353853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.353853 (E_RNA) where: Base-Base interactions energy: -228.636 where: short stacking energy: -114.082 Base-Backbone interact. energy: -1.385 local terms energy: -193.332358 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -59.158 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -38.162 tors. eta vs tors. theta energy: -9.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -339.404097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.404097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.404097 (E_RNA) where: Base-Base interactions energy: -148.060 where: short stacking energy: -83.967 Base-Backbone interact. energy: -0.881 local terms energy: -190.463876 where: bonds (distance) C4'-P energy: -56.145 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -9.474 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: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -250.582207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.582207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.582207 (E_RNA) where: Base-Base interactions energy: -97.864 where: short stacking energy: -72.321 Base-Backbone interact. energy: 4.228 local terms energy: -156.946290 where: bonds (distance) C4'-P energy: -53.385 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: 0.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -277.003769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.003769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.003769 (E_RNA) where: Base-Base interactions energy: -119.739 where: short stacking energy: -90.085 Base-Backbone interact. energy: 1.147 local terms energy: -158.411633 where: bonds (distance) C4'-P energy: -52.062 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -5.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -903.783079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.783079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.783079 (E_RNA) where: Base-Base interactions energy: -629.136 where: short stacking energy: -256.166 Base-Backbone interact. energy: -1.135 local terms energy: -273.512017 where: bonds (distance) C4'-P energy: -49.399 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -63.422 flat angles P-C4'-P energy: -45.926 tors. eta vs tors. theta energy: -61.907 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: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -846.483349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.483349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.483349 (E_RNA) where: Base-Base interactions energy: -562.797 where: short stacking energy: -242.370 Base-Backbone interact. energy: -1.417 local terms energy: -282.269454 where: bonds (distance) C4'-P energy: -56.866 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -64.702 flat angles P-C4'-P energy: -44.864 tors. eta vs tors. theta energy: -60.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -817.194711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.194711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.194711 (E_RNA) where: Base-Base interactions energy: -553.922 where: short stacking energy: -240.228 Base-Backbone interact. energy: -2.064 local terms energy: -261.208719 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -53.761 flat angles C4'-P-C4' energy: -56.107 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -65.391 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: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -736.022348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.022348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.022348 (E_RNA) where: Base-Base interactions energy: -461.200 where: short stacking energy: -232.358 Base-Backbone interact. energy: -0.916 local terms energy: -273.906856 where: bonds (distance) C4'-P energy: -54.044 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -61.587 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -74.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -641.023449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.023449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.023449 (E_RNA) where: Base-Base interactions energy: -415.285 where: short stacking energy: -196.725 Base-Backbone interact. energy: -0.334 local terms energy: -225.404185 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -50.980 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -561.012485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.012485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.012485 (E_RNA) where: Base-Base interactions energy: -353.147 where: short stacking energy: -173.626 Base-Backbone interact. energy: 0.444 local terms energy: -208.309690 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -54.235 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -466.807238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.807238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.807238 (E_RNA) where: Base-Base interactions energy: -265.116 where: short stacking energy: -141.456 Base-Backbone interact. energy: -0.460 local terms energy: -201.230708 where: bonds (distance) C4'-P energy: -48.977 bonds (distance) P-C4' energy: -52.998 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -31.565 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: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -356.140133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.140133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.140133 (E_RNA) where: Base-Base interactions energy: -164.499 where: short stacking energy: -96.721 Base-Backbone interact. energy: -1.742 local terms energy: -189.899652 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -17.324 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: 61 Temperature: 1.300000 Total energy: -269.372124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.372124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.372124 (E_RNA) where: Base-Base interactions energy: -94.020 where: short stacking energy: -83.941 Base-Backbone interact. energy: 3.466 local terms energy: -178.818100 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -58.984 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -8.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -267.014714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.014714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.014714 (E_RNA) where: Base-Base interactions energy: -116.142 where: short stacking energy: -75.680 Base-Backbone interact. energy: 3.771 local terms energy: -154.644008 where: bonds (distance) C4'-P energy: -51.471 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: 11.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -859.343571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.343571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.343571 (E_RNA) where: Base-Base interactions energy: -571.900 where: short stacking energy: -235.161 Base-Backbone interact. energy: -4.856 local terms energy: -282.586764 where: bonds (distance) C4'-P energy: -61.530 bonds (distance) P-C4' energy: -63.534 flat angles C4'-P-C4' energy: -58.589 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -61.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -881.929246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.929246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.929246 (E_RNA) where: Base-Base interactions energy: -604.404 where: short stacking energy: -245.677 Base-Backbone interact. energy: -2.466 local terms energy: -275.058582 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -56.575 flat angles C4'-P-C4' energy: -63.969 flat angles P-C4'-P energy: -43.297 tors. eta vs tors. theta energy: -66.011 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: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -789.544605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.544605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.544605 (E_RNA) where: Base-Base interactions energy: -516.766 where: short stacking energy: -242.371 Base-Backbone interact. energy: -1.181 local terms energy: -271.597794 where: bonds (distance) C4'-P energy: -55.422 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -58.973 flat angles P-C4'-P energy: -39.583 tors. eta vs tors. theta energy: -72.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -719.233877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.233877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.233877 (E_RNA) where: Base-Base interactions energy: -454.064 where: short stacking energy: -233.475 Base-Backbone interact. energy: 2.304 local terms energy: -267.474642 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -54.560 flat angles C4'-P-C4' energy: -58.988 flat angles P-C4'-P energy: -41.778 tors. eta vs tors. theta energy: -67.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -658.147837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.147837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.147837 (E_RNA) where: Base-Base interactions energy: -416.609 where: short stacking energy: -205.392 Base-Backbone interact. energy: -0.269 local terms energy: -241.269757 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -52.398 flat angles P-C4'-P energy: -45.447 tors. eta vs tors. theta energy: -53.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -577.809251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.809251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.809251 (E_RNA) where: Base-Base interactions energy: -361.123 where: short stacking energy: -176.977 Base-Backbone interact. energy: -2.341 local terms energy: -214.345054 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -445.809158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.809158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.809158 (E_RNA) where: Base-Base interactions energy: -259.427 where: short stacking energy: -124.308 Base-Backbone interact. energy: -1.530 local terms energy: -184.852401 where: bonds (distance) C4'-P energy: -50.039 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -11.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -308.913009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.913009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.913009 (E_RNA) where: Base-Base interactions energy: -146.120 where: short stacking energy: -93.367 Base-Backbone interact. energy: 0.699 local terms energy: -163.491483 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -1.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -294.210880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.210880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.210880 (E_RNA) where: Base-Base interactions energy: -129.304 where: short stacking energy: -85.289 Base-Backbone interact. energy: -1.017 local terms energy: -163.890275 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -4.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -255.460899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.460899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.460899 (E_RNA) where: Base-Base interactions energy: -89.384 where: short stacking energy: -80.401 Base-Backbone interact. energy: -0.834 local terms energy: -165.243136 where: bonds (distance) C4'-P energy: -50.936 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -7.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -856.625968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.625968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.625968 (E_RNA) where: Base-Base interactions energy: -574.447 where: short stacking energy: -242.426 Base-Backbone interact. energy: 0.086 local terms energy: -282.265218 where: bonds (distance) C4'-P energy: -56.696 bonds (distance) P-C4' energy: -61.661 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -69.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -897.663577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.663577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.663577 (E_RNA) where: Base-Base interactions energy: -624.787 where: short stacking energy: -263.434 Base-Backbone interact. energy: 0.563 local terms energy: -273.439009 where: bonds (distance) C4'-P energy: -59.827 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -58.253 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -75.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -787.962511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.962511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.962511 (E_RNA) where: Base-Base interactions energy: -512.430 where: short stacking energy: -259.345 Base-Backbone interact. energy: -2.168 local terms energy: -273.363760 where: bonds (distance) C4'-P energy: -58.702 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -58.275 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -78.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -724.660478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.660478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.660478 (E_RNA) where: Base-Base interactions energy: -460.312 where: short stacking energy: -211.986 Base-Backbone interact. energy: -0.538 local terms energy: -263.810519 where: bonds (distance) C4'-P energy: -61.458 bonds (distance) P-C4' energy: -56.143 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -59.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -609.028871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.028871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.028871 (E_RNA) where: Base-Base interactions energy: -386.751 where: short stacking energy: -206.385 Base-Backbone interact. energy: 1.771 local terms energy: -224.048511 where: bonds (distance) C4'-P energy: -54.534 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -57.351 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -557.900804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.900804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.900804 (E_RNA) where: Base-Base interactions energy: -349.325 where: short stacking energy: -172.084 Base-Backbone interact. energy: -0.839 local terms energy: -207.736773 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -32.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -470.888258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.888258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.888258 (E_RNA) where: Base-Base interactions energy: -261.323 where: short stacking energy: -132.871 Base-Backbone interact. energy: -2.118 local terms energy: -207.447218 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -49.941 flat angles P-C4'-P energy: -37.461 tors. eta vs tors. theta energy: -22.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -325.799965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.799965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.799965 (E_RNA) where: Base-Base interactions energy: -158.763 where: short stacking energy: -104.389 Base-Backbone interact. energy: -1.126 local terms energy: -165.911654 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -2.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -257.398517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.398517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.398517 (E_RNA) where: Base-Base interactions energy: -107.518 where: short stacking energy: -73.434 Base-Backbone interact. energy: -1.864 local terms energy: -148.016989 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: 2.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -252.423864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.423864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.423864 (E_RNA) where: Base-Base interactions energy: -90.128 where: short stacking energy: -69.317 Base-Backbone interact. energy: -1.316 local terms energy: -160.979826 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -54.738 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -3.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -917.054983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.054983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.054983 (E_RNA) where: Base-Base interactions energy: -628.338 where: short stacking energy: -264.165 Base-Backbone interact. energy: -2.020 local terms energy: -286.696996 where: bonds (distance) C4'-P energy: -53.478 bonds (distance) P-C4' energy: -62.565 flat angles C4'-P-C4' energy: -58.186 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -78.092 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: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -849.593477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.593477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.593477 (E_RNA) where: Base-Base interactions energy: -567.909 where: short stacking energy: -240.686 Base-Backbone interact. energy: -1.333 local terms energy: -280.350970 where: bonds (distance) C4'-P energy: -53.423 bonds (distance) P-C4' energy: -59.442 flat angles C4'-P-C4' energy: -56.480 flat angles P-C4'-P energy: -42.335 tors. eta vs tors. theta energy: -68.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -807.751818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.751818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.751818 (E_RNA) where: Base-Base interactions energy: -540.027 where: short stacking energy: -255.715 Base-Backbone interact. energy: -0.443 local terms energy: -267.281954 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -51.551 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -41.761 tors. eta vs tors. theta energy: -74.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -719.412849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.412849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.412849 (E_RNA) where: Base-Base interactions energy: -453.486 where: short stacking energy: -234.743 Base-Backbone interact. energy: 0.775 local terms energy: -266.701882 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -56.127 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -39.759 tors. eta vs tors. theta energy: -69.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -637.008768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.008768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.008768 (E_RNA) where: Base-Base interactions energy: -397.442 where: short stacking energy: -191.650 Base-Backbone interact. energy: -1.286 local terms energy: -238.281048 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -42.717 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: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -526.806014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.806014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.806014 (E_RNA) where: Base-Base interactions energy: -313.760 where: short stacking energy: -171.412 Base-Backbone interact. energy: -1.306 local terms energy: -211.740096 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -57.487 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -449.591010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.591010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.591010 (E_RNA) where: Base-Base interactions energy: -247.884 where: short stacking energy: -128.195 Base-Backbone interact. energy: -0.626 local terms energy: -201.081210 where: bonds (distance) C4'-P energy: -52.769 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -51.879 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -13.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -313.755274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.755274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.755274 (E_RNA) where: Base-Base interactions energy: -153.588 where: short stacking energy: -112.987 Base-Backbone interact. energy: -2.520 local terms energy: -157.647196 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -3.772 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: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -247.921856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.921856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.921856 (E_RNA) where: Base-Base interactions energy: -97.377 where: short stacking energy: -45.629 Base-Backbone interact. energy: -0.657 local terms energy: -149.887704 where: bonds (distance) C4'-P energy: -50.146 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: 6.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -251.526970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.526970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.526970 (E_RNA) where: Base-Base interactions energy: -88.996 where: short stacking energy: -86.693 Base-Backbone interact. energy: 2.051 local terms energy: -164.581319 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -1.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -923.270965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.270965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.270965 (E_RNA) where: Base-Base interactions energy: -634.538 where: short stacking energy: -253.785 Base-Backbone interact. energy: 0.197 local terms energy: -288.930179 where: bonds (distance) C4'-P energy: -54.250 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -55.450 flat angles P-C4'-P energy: -45.479 tors. eta vs tors. theta energy: -81.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -846.336159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.336159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.336159 (E_RNA) where: Base-Base interactions energy: -572.032 where: short stacking energy: -236.912 Base-Backbone interact. energy: -3.338 local terms energy: -270.966393 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -61.919 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -67.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -792.550152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.550152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.550152 (E_RNA) where: Base-Base interactions energy: -520.835 where: short stacking energy: -240.298 Base-Backbone interact. energy: -1.455 local terms energy: -270.260717 where: bonds (distance) C4'-P energy: -50.658 bonds (distance) P-C4' energy: -54.925 flat angles C4'-P-C4' energy: -55.203 flat angles P-C4'-P energy: -40.518 tors. eta vs tors. theta energy: -68.956 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: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -710.293507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.293507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.293507 (E_RNA) where: Base-Base interactions energy: -460.323 where: short stacking energy: -222.653 Base-Backbone interact. energy: -1.459 local terms energy: -248.511090 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -43.394 tors. eta vs tors. theta energy: -56.962 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: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -599.137910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.137910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.137910 (E_RNA) where: Base-Base interactions energy: -372.639 where: short stacking energy: -188.441 Base-Backbone interact. energy: -1.711 local terms energy: -224.788294 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -52.786 flat angles C4'-P-C4' energy: -65.088 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -536.574712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.574712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.574712 (E_RNA) where: Base-Base interactions energy: -333.803 where: short stacking energy: -162.172 Base-Backbone interact. energy: 2.746 local terms energy: -205.517853 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -54.172 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -419.183795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.183795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.183795 (E_RNA) where: Base-Base interactions energy: -238.888 where: short stacking energy: -129.460 Base-Backbone interact. energy: -2.059 local terms energy: -178.236950 where: bonds (distance) C4'-P energy: -47.669 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -18.492 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: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -291.049878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.049878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.049878 (E_RNA) where: Base-Base interactions energy: -121.511 where: short stacking energy: -107.293 Base-Backbone interact. energy: 3.098 local terms energy: -172.636685 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -13.689 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: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -258.869571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.869571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.869571 (E_RNA) where: Base-Base interactions energy: -94.056 where: short stacking energy: -87.298 Base-Backbone interact. energy: -1.686 local terms energy: -163.127907 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -56.430 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: 2.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -263.400352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.400352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.400352 (E_RNA) where: Base-Base interactions energy: -106.119 where: short stacking energy: -84.364 Base-Backbone interact. energy: 0.504 local terms energy: -157.785291 where: bonds (distance) C4'-P energy: -52.708 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: 0.664 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: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -912.837502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.837502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.837502 (E_RNA) where: Base-Base interactions energy: -627.482 where: short stacking energy: -264.198 Base-Backbone interact. energy: -1.139 local terms energy: -284.216695 where: bonds (distance) C4'-P energy: -52.833 bonds (distance) P-C4' energy: -57.628 flat angles C4'-P-C4' energy: -63.891 flat angles P-C4'-P energy: -40.946 tors. eta vs tors. theta energy: -68.918 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: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -849.736552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.736552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.736552 (E_RNA) where: Base-Base interactions energy: -575.964 where: short stacking energy: -238.112 Base-Backbone interact. energy: -2.997 local terms energy: -270.776007 where: bonds (distance) C4'-P energy: -52.990 bonds (distance) P-C4' energy: -56.520 flat angles C4'-P-C4' energy: -56.106 flat angles P-C4'-P energy: -44.689 tors. eta vs tors. theta energy: -60.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -800.185318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.185318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.185318 (E_RNA) where: Base-Base interactions energy: -528.307 where: short stacking energy: -238.112 Base-Backbone interact. energy: -1.343 local terms energy: -270.534888 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -56.375 flat angles C4'-P-C4' energy: -60.199 flat angles P-C4'-P energy: -42.324 tors. eta vs tors. theta energy: -70.391 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: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -697.118041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.118041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.118041 (E_RNA) where: Base-Base interactions energy: -431.450 where: short stacking energy: -219.013 Base-Backbone interact. energy: -2.066 local terms energy: -263.601818 where: bonds (distance) C4'-P energy: -53.643 bonds (distance) P-C4' energy: -54.291 flat angles C4'-P-C4' energy: -58.421 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -63.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -582.662266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.662266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.662266 (E_RNA) where: Base-Base interactions energy: -366.304 where: short stacking energy: -182.196 Base-Backbone interact. energy: 3.169 local terms energy: -219.526710 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -57.486 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -38.637 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: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -580.995070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.995070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.995070 (E_RNA) where: Base-Base interactions energy: -366.975 where: short stacking energy: -182.027 Base-Backbone interact. energy: -1.876 local terms energy: -212.144691 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -39.758 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: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -449.830029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.830029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.830029 (E_RNA) where: Base-Base interactions energy: -248.898 where: short stacking energy: -130.913 Base-Backbone interact. energy: 3.954 local terms energy: -204.886516 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -56.671 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -38.557 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -283.591104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.591104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.591104 (E_RNA) where: Base-Base interactions energy: -118.803 where: short stacking energy: -95.387 Base-Backbone interact. energy: 8.214 local terms energy: -173.002437 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -52.385 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: 0.906 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: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -259.278239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.278239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.278239 (E_RNA) where: Base-Base interactions energy: -115.371 where: short stacking energy: -72.230 Base-Backbone interact. energy: 1.652 local terms energy: -145.559524 where: bonds (distance) C4'-P energy: -52.474 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -42.190 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: 6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -228.491515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.491515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.491515 (E_RNA) where: Base-Base interactions energy: -88.271 where: short stacking energy: -76.719 Base-Backbone interact. energy: 0.452 local terms energy: -140.671787 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: 6.883 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: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -910.511190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.511190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.511190 (E_RNA) where: Base-Base interactions energy: -638.515 where: short stacking energy: -265.176 Base-Backbone interact. energy: -1.217 local terms energy: -270.779128 where: bonds (distance) C4'-P energy: -55.949 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -59.889 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -71.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -885.126381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.126381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.126381 (E_RNA) where: Base-Base interactions energy: -607.862 where: short stacking energy: -273.143 Base-Backbone interact. energy: -1.062 local terms energy: -276.202144 where: bonds (distance) C4'-P energy: -54.174 bonds (distance) P-C4' energy: -57.766 flat angles C4'-P-C4' energy: -63.302 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -68.901 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: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -786.434118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.434118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.434118 (E_RNA) where: Base-Base interactions energy: -520.543 where: short stacking energy: -237.163 Base-Backbone interact. energy: -2.409 local terms energy: -263.482869 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -54.700 flat angles C4'-P-C4' energy: -60.073 flat angles P-C4'-P energy: -41.369 tors. eta vs tors. theta energy: -58.024 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: 67 Temperature: 1.050000 Total energy: -707.338443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.338443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.338443 (E_RNA) where: Base-Base interactions energy: -455.695 where: short stacking energy: -208.531 Base-Backbone interact. energy: -1.055 local terms energy: -250.588583 where: bonds (distance) C4'-P energy: -53.722 bonds (distance) P-C4' energy: -51.642 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -65.025 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: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -567.047160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.047160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.047160 (E_RNA) where: Base-Base interactions energy: -351.098 where: short stacking energy: -185.541 Base-Backbone interact. energy: -1.930 local terms energy: -214.019503 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -57.135 flat angles C4'-P-C4' energy: -55.049 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -30.885 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: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -478.158004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.158004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.158004 (E_RNA) where: Base-Base interactions energy: -264.956 where: short stacking energy: -145.809 Base-Backbone interact. energy: -1.861 local terms energy: -211.341091 where: bonds (distance) C4'-P energy: -54.335 bonds (distance) P-C4' energy: -55.090 flat angles C4'-P-C4' energy: -54.108 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -22.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -528.307945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.307945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.307945 (E_RNA) where: Base-Base interactions energy: -321.021 where: short stacking energy: -164.372 Base-Backbone interact. energy: -0.543 local terms energy: -206.743844 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -35.999 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: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -283.857610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.857610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.857610 (E_RNA) where: Base-Base interactions energy: -102.075 where: short stacking energy: -86.737 Base-Backbone interact. energy: 2.796 local terms energy: -184.578882 where: bonds (distance) C4'-P energy: -52.966 bonds (distance) P-C4' energy: -58.804 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -5.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -249.352062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.352062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.352062 (E_RNA) where: Base-Base interactions energy: -88.189 where: short stacking energy: -79.095 Base-Backbone interact. energy: -1.061 local terms energy: -160.101962 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: 4.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -232.451783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.451783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.451783 (E_RNA) where: Base-Base interactions energy: -84.140 where: short stacking energy: -69.635 Base-Backbone interact. energy: -1.256 local terms energy: -147.055179 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: 9.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -913.092518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.092518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.092518 (E_RNA) where: Base-Base interactions energy: -626.856 where: short stacking energy: -269.237 Base-Backbone interact. energy: -3.384 local terms energy: -282.852154 where: bonds (distance) C4'-P energy: -52.591 bonds (distance) P-C4' energy: -55.141 flat angles C4'-P-C4' energy: -62.185 flat angles P-C4'-P energy: -43.187 tors. eta vs tors. theta energy: -69.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -852.722768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.722768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.722768 (E_RNA) where: Base-Base interactions energy: -600.911 where: short stacking energy: -228.802 Base-Backbone interact. energy: -1.622 local terms energy: -250.189083 where: bonds (distance) C4'-P energy: -49.633 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -57.375 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -58.493 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: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -787.447131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.447131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.447131 (E_RNA) where: Base-Base interactions energy: -505.894 where: short stacking energy: -242.458 Base-Backbone interact. energy: -1.332 local terms energy: -280.220521 where: bonds (distance) C4'-P energy: -54.126 bonds (distance) P-C4' energy: -55.562 flat angles C4'-P-C4' energy: -57.969 flat angles P-C4'-P energy: -41.786 tors. eta vs tors. theta energy: -70.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -694.587793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.587793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.587793 (E_RNA) where: Base-Base interactions energy: -442.349 where: short stacking energy: -205.719 Base-Backbone interact. energy: 2.570 local terms energy: -254.808646 where: bonds (distance) C4'-P energy: -56.203 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -49.105 flat angles P-C4'-P energy: -40.645 tors. eta vs tors. theta energy: -58.338 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: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -565.550470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.550470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.550470 (E_RNA) where: Base-Base interactions energy: -349.431 where: short stacking energy: -191.933 Base-Backbone interact. energy: -0.894 local terms energy: -215.225026 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -57.501 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -28.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -471.080344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.080344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.080344 (E_RNA) where: Base-Base interactions energy: -260.360 where: short stacking energy: -129.844 Base-Backbone interact. energy: -0.712 local terms energy: -210.008504 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -53.548 flat angles C4'-P-C4' energy: -52.143 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -530.333534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.333534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.333534 (E_RNA) where: Base-Base interactions energy: -323.670 where: short stacking energy: -154.260 Base-Backbone interact. energy: -0.070 local terms energy: -206.594320 where: bonds (distance) C4'-P energy: -49.695 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -28.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -273.444752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.444752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.444752 (E_RNA) where: Base-Base interactions energy: -107.036 where: short stacking energy: -76.427 Base-Backbone interact. energy: 3.514 local terms energy: -169.922893 where: bonds (distance) C4'-P energy: -55.026 bonds (distance) P-C4' energy: -59.261 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -2.345 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: 68 Temperature: 1.300000 Total energy: -237.701430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.701430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.701430 (E_RNA) where: Base-Base interactions energy: -81.195 where: short stacking energy: -74.572 Base-Backbone interact. energy: 0.447 local terms energy: -156.953810 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -55.300 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: 3.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -245.798502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.798502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.798502 (E_RNA) where: Base-Base interactions energy: -88.388 where: short stacking energy: -71.409 Base-Backbone interact. energy: -1.397 local terms energy: -156.013557 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: 1.945 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: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -890.991954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.991954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.991954 (E_RNA) where: Base-Base interactions energy: -614.791 where: short stacking energy: -258.343 Base-Backbone interact. energy: 0.234 local terms energy: -276.435313 where: bonds (distance) C4'-P energy: -62.250 bonds (distance) P-C4' energy: -58.606 flat angles C4'-P-C4' energy: -56.930 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -59.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -873.817088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.817088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.817088 (E_RNA) where: Base-Base interactions energy: -609.463 where: short stacking energy: -256.494 Base-Backbone interact. energy: -0.931 local terms energy: -263.422334 where: bonds (distance) C4'-P energy: -51.730 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -42.627 tors. eta vs tors. theta energy: -63.514 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: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -803.104418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.104418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.104418 (E_RNA) where: Base-Base interactions energy: -520.488 where: short stacking energy: -250.305 Base-Backbone interact. energy: -1.371 local terms energy: -281.245187 where: bonds (distance) C4'-P energy: -51.786 bonds (distance) P-C4' energy: -53.864 flat angles C4'-P-C4' energy: -61.205 flat angles P-C4'-P energy: -44.797 tors. eta vs tors. theta energy: -69.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -706.295480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.295480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.295480 (E_RNA) where: Base-Base interactions energy: -451.658 where: short stacking energy: -218.460 Base-Backbone interact. energy: -0.801 local terms energy: -253.836010 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -61.638 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -64.936 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: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -567.932970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.932970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.932970 (E_RNA) where: Base-Base interactions energy: -354.519 where: short stacking energy: -159.559 Base-Backbone interact. energy: -0.219 local terms energy: -213.194960 where: bonds (distance) C4'-P energy: -55.489 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -50.927 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -30.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -471.296651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.296651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.296651 (E_RNA) where: Base-Base interactions energy: -254.980 where: short stacking energy: -124.286 Base-Backbone interact. energy: -0.884 local terms energy: -215.431875 where: bonds (distance) C4'-P energy: -52.415 bonds (distance) P-C4' energy: -52.406 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -25.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -464.643307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.643307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.643307 (E_RNA) where: Base-Base interactions energy: -257.368 where: short stacking energy: -128.343 Base-Backbone interact. energy: -2.118 local terms energy: -205.156753 where: bonds (distance) C4'-P energy: -47.371 bonds (distance) P-C4' energy: -58.879 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -23.890 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: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -273.441376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.441376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.441376 (E_RNA) where: Base-Base interactions energy: -106.716 where: short stacking energy: -94.006 Base-Backbone interact. energy: -0.349 local terms energy: -166.376175 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -50.295 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -1.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -256.850033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.850033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.850033 (E_RNA) where: Base-Base interactions energy: -96.047 where: short stacking energy: -73.583 Base-Backbone interact. energy: -0.174 local terms energy: -160.628844 where: bonds (distance) C4'-P energy: -53.620 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: 8.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -246.637168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.637168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.637168 (E_RNA) where: Base-Base interactions energy: -96.147 where: short stacking energy: -81.833 Base-Backbone interact. energy: 1.012 local terms energy: -151.501739 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -9.797 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: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -894.029478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.029478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.029478 (E_RNA) where: Base-Base interactions energy: -602.794 where: short stacking energy: -248.624 Base-Backbone interact. energy: 1.644 local terms energy: -292.879317 where: bonds (distance) C4'-P energy: -51.478 bonds (distance) P-C4' energy: -62.404 flat angles C4'-P-C4' energy: -60.554 flat angles P-C4'-P energy: -51.129 tors. eta vs tors. theta energy: -67.314 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: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -873.413675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.413675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.413675 (E_RNA) where: Base-Base interactions energy: -587.074 where: short stacking energy: -246.598 Base-Backbone interact. energy: -2.417 local terms energy: -283.922416 where: bonds (distance) C4'-P energy: -57.681 bonds (distance) P-C4' energy: -59.375 flat angles C4'-P-C4' energy: -57.188 flat angles P-C4'-P energy: -41.720 tors. eta vs tors. theta energy: -67.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -808.599550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.599550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.599550 (E_RNA) where: Base-Base interactions energy: -526.760 where: short stacking energy: -250.626 Base-Backbone interact. energy: -1.679 local terms energy: -280.159782 where: bonds (distance) C4'-P energy: -55.054 bonds (distance) P-C4' energy: -52.467 flat angles C4'-P-C4' energy: -60.796 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -79.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -696.244888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.244888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.244888 (E_RNA) where: Base-Base interactions energy: -441.778 where: short stacking energy: -204.627 Base-Backbone interact. energy: 0.826 local terms energy: -255.293732 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -61.685 flat angles C4'-P-C4' energy: -59.752 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -63.919 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: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -602.370875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.370875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.370875 (E_RNA) where: Base-Base interactions energy: -377.523 where: short stacking energy: -176.644 Base-Backbone interact. energy: -0.608 local terms energy: -224.239217 where: bonds (distance) C4'-P energy: -49.218 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -57.706 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -468.041913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.041913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.041913 (E_RNA) where: Base-Base interactions energy: -247.921 where: short stacking energy: -125.985 Base-Backbone interact. energy: -1.578 local terms energy: -218.542160 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -61.610 flat angles C4'-P-C4' energy: -55.133 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -18.254 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: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -530.403356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.403356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.403356 (E_RNA) where: Base-Base interactions energy: -327.444 where: short stacking energy: -171.032 Base-Backbone interact. energy: 1.375 local terms energy: -204.334493 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -52.218 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -279.334097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.334097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.334097 (E_RNA) where: Base-Base interactions energy: -126.233 where: short stacking energy: -87.675 Base-Backbone interact. energy: -0.478 local terms energy: -152.623310 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: 2.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -250.043783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.043783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.043783 (E_RNA) where: Base-Base interactions energy: -83.659 where: short stacking energy: -73.411 Base-Backbone interact. energy: 1.154 local terms energy: -167.538714 where: bonds (distance) C4'-P energy: -49.187 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: 9.301 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: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -252.970553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.970553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.970553 (E_RNA) where: Base-Base interactions energy: -99.227 where: short stacking energy: -72.530 Base-Backbone interact. energy: -0.551 local terms energy: -153.192674 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: 8.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -899.515726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.515726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.515726 (E_RNA) where: Base-Base interactions energy: -618.431 where: short stacking energy: -250.872 Base-Backbone interact. energy: -1.877 local terms energy: -279.208433 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -62.535 flat angles C4'-P-C4' energy: -58.026 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -72.830 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: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -858.273185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.273185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.273185 (E_RNA) where: Base-Base interactions energy: -580.051 where: short stacking energy: -246.654 Base-Backbone interact. energy: -1.177 local terms energy: -277.045406 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -55.548 flat angles C4'-P-C4' energy: -62.465 flat angles P-C4'-P energy: -38.162 tors. eta vs tors. theta energy: -68.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -810.998064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.998064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.998064 (E_RNA) where: Base-Base interactions energy: -532.624 where: short stacking energy: -256.974 Base-Backbone interact. energy: -1.917 local terms energy: -276.457199 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -55.757 flat angles C4'-P-C4' energy: -58.561 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -79.054 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: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -745.858206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.858206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.858206 (E_RNA) where: Base-Base interactions energy: -469.382 where: short stacking energy: -223.165 Base-Backbone interact. energy: -1.217 local terms energy: -275.259370 where: bonds (distance) C4'-P energy: -53.827 bonds (distance) P-C4' energy: -54.745 flat angles C4'-P-C4' energy: -59.460 flat angles P-C4'-P energy: -44.497 tors. eta vs tors. theta energy: -62.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -605.572707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.572707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.572707 (E_RNA) where: Base-Base interactions energy: -395.839 where: short stacking energy: -203.451 Base-Backbone interact. energy: -2.689 local terms energy: -207.044986 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -49.718 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -552.346282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.346282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.346282 (E_RNA) where: Base-Base interactions energy: -329.794 where: short stacking energy: -167.048 Base-Backbone interact. energy: 0.656 local terms energy: -223.208677 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -57.631 flat angles C4'-P-C4' energy: -52.649 flat angles P-C4'-P energy: -29.611 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: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -458.503046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.503046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.503046 (E_RNA) where: Base-Base interactions energy: -270.846 where: short stacking energy: -152.273 Base-Backbone interact. energy: -0.060 local terms energy: -187.597077 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -20.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -292.521620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.521620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.521620 (E_RNA) where: Base-Base interactions energy: -131.116 where: short stacking energy: -81.014 Base-Backbone interact. energy: 5.887 local terms energy: -167.292731 where: bonds (distance) C4'-P energy: -51.401 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -6.146 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: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -253.427981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.427981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.427981 (E_RNA) where: Base-Base interactions energy: -96.275 where: short stacking energy: -60.018 Base-Backbone interact. energy: -0.109 local terms energy: -157.043484 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: 4.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -234.086637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.086637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.086637 (E_RNA) where: Base-Base interactions energy: -94.236 where: short stacking energy: -87.004 Base-Backbone interact. energy: -0.807 local terms energy: -139.043899 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: 1.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -881.669018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.669018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.669018 (E_RNA) where: Base-Base interactions energy: -601.111 where: short stacking energy: -258.682 Base-Backbone interact. energy: -2.420 local terms energy: -278.137799 where: bonds (distance) C4'-P energy: -51.577 bonds (distance) P-C4' energy: -56.629 flat angles C4'-P-C4' energy: -59.370 flat angles P-C4'-P energy: -44.332 tors. eta vs tors. theta energy: -66.229 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: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -878.047457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.047457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.047457 (E_RNA) where: Base-Base interactions energy: -600.101 where: short stacking energy: -253.818 Base-Backbone interact. energy: 0.372 local terms energy: -278.317636 where: bonds (distance) C4'-P energy: -54.260 bonds (distance) P-C4' energy: -55.626 flat angles C4'-P-C4' energy: -59.550 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -78.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -825.057540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.057540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.057540 (E_RNA) where: Base-Base interactions energy: -555.347 where: short stacking energy: -261.745 Base-Backbone interact. energy: -0.611 local terms energy: -269.100352 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -56.729 flat angles P-C4'-P energy: -42.395 tors. eta vs tors. theta energy: -69.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -716.879166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.879166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.879166 (E_RNA) where: Base-Base interactions energy: -467.373 where: short stacking energy: -217.876 Base-Backbone interact. energy: -0.802 local terms energy: -248.704574 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -53.254 flat angles C4'-P-C4' energy: -61.146 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -61.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -633.054504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.054504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.054504 (E_RNA) where: Base-Base interactions energy: -415.608 where: short stacking energy: -186.591 Base-Backbone interact. energy: -2.914 local terms energy: -214.531818 where: bonds (distance) C4'-P energy: -50.834 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -57.256 flat angles P-C4'-P energy: -28.399 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: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -586.712266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.712266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.712266 (E_RNA) where: Base-Base interactions energy: -335.950 where: short stacking energy: -170.151 Base-Backbone interact. energy: 0.124 local terms energy: -250.886213 where: bonds (distance) C4'-P energy: -56.544 bonds (distance) P-C4' energy: -53.594 flat angles C4'-P-C4' energy: -59.836 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -413.054930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.054930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.054930 (E_RNA) where: Base-Base interactions energy: -245.772 where: short stacking energy: -109.958 Base-Backbone interact. energy: 0.183 local terms energy: -167.465947 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -53.610 flat angles C4'-P-C4' energy: -49.556 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -3.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -267.858488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.858488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.858488 (E_RNA) where: Base-Base interactions energy: -104.559 where: short stacking energy: -93.122 Base-Backbone interact. energy: -1.733 local terms energy: -161.566735 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -55.904 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -5.477 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: 72 Temperature: 1.300000 Total energy: -315.276418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.276418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.276418 (E_RNA) where: Base-Base interactions energy: -137.775 where: short stacking energy: -77.458 Base-Backbone interact. energy: 0.704 local terms energy: -178.205446 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -51.307 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -1.382 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: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -253.443206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.443206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.443206 (E_RNA) where: Base-Base interactions energy: -100.342 where: short stacking energy: -80.269 Base-Backbone interact. energy: -1.076 local terms energy: -152.025221 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -53.622 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: 2.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -874.272777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.272777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.272777 (E_RNA) where: Base-Base interactions energy: -594.649 where: short stacking energy: -260.847 Base-Backbone interact. energy: -3.787 local terms energy: -275.836612 where: bonds (distance) C4'-P energy: -49.911 bonds (distance) P-C4' energy: -55.554 flat angles C4'-P-C4' energy: -60.271 flat angles P-C4'-P energy: -46.787 tors. eta vs tors. theta energy: -63.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -816.447155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.447155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.447155 (E_RNA) where: Base-Base interactions energy: -531.257 where: short stacking energy: -244.960 Base-Backbone interact. energy: -2.287 local terms energy: -282.903032 where: bonds (distance) C4'-P energy: -57.390 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -59.419 flat angles P-C4'-P energy: -42.657 tors. eta vs tors. theta energy: -73.227 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: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -868.542815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.542815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.542815 (E_RNA) where: Base-Base interactions energy: -592.416 where: short stacking energy: -241.093 Base-Backbone interact. energy: 0.003 local terms energy: -276.129711 where: bonds (distance) C4'-P energy: -53.568 bonds (distance) P-C4' energy: -56.710 flat angles C4'-P-C4' energy: -68.044 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -66.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -710.998606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.998606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.998606 (E_RNA) where: Base-Base interactions energy: -445.615 where: short stacking energy: -197.137 Base-Backbone interact. energy: -0.604 local terms energy: -264.779274 where: bonds (distance) C4'-P energy: -53.764 bonds (distance) P-C4' energy: -61.228 flat angles C4'-P-C4' energy: -53.799 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -59.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -597.469239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.469239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.469239 (E_RNA) where: Base-Base interactions energy: -376.279 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.273 local terms energy: -220.917579 where: bonds (distance) C4'-P energy: -53.361 bonds (distance) P-C4' energy: -52.040 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -586.729312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.729312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.729312 (E_RNA) where: Base-Base interactions energy: -358.113 where: short stacking energy: -171.269 Base-Backbone interact. energy: -0.682 local terms energy: -227.934047 where: bonds (distance) C4'-P energy: -57.630 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -29.339 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: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -393.169547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.169547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.169547 (E_RNA) where: Base-Base interactions energy: -211.216 where: short stacking energy: -124.193 Base-Backbone interact. energy: -0.505 local terms energy: -181.449443 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -56.190 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -9.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -287.666822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.666822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.666822 (E_RNA) where: Base-Base interactions energy: -111.420 where: short stacking energy: -80.748 Base-Backbone interact. energy: 1.613 local terms energy: -177.859862 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -7.780 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: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -270.576198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.576198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.576198 (E_RNA) where: Base-Base interactions energy: -116.978 where: short stacking energy: -89.585 Base-Backbone interact. energy: 5.760 local terms energy: -159.358720 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -228.590191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.590191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.590191 (E_RNA) where: Base-Base interactions energy: -80.662 where: short stacking energy: -64.481 Base-Backbone interact. energy: 0.854 local terms energy: -148.781851 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: 7.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -885.021224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.021224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.021224 (E_RNA) where: Base-Base interactions energy: -598.642 where: short stacking energy: -268.739 Base-Backbone interact. energy: -1.045 local terms energy: -285.334435 where: bonds (distance) C4'-P energy: -57.638 bonds (distance) P-C4' energy: -52.342 flat angles C4'-P-C4' energy: -57.969 flat angles P-C4'-P energy: -44.912 tors. eta vs tors. theta energy: -72.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -819.242510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.242510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.242510 (E_RNA) where: Base-Base interactions energy: -538.394 where: short stacking energy: -263.757 Base-Backbone interact. energy: -0.598 local terms energy: -280.250938 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -62.404 flat angles C4'-P-C4' energy: -57.408 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -77.722 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: 74 Temperature: 1.000000 Total energy: -875.716178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.716178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.716178 (E_RNA) where: Base-Base interactions energy: -591.536 where: short stacking energy: -239.099 Base-Backbone interact. energy: 0.053 local terms energy: -284.233276 where: bonds (distance) C4'-P energy: -59.098 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -60.245 flat angles P-C4'-P energy: -41.925 tors. eta vs tors. theta energy: -69.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -698.443177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.443177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.443177 (E_RNA) where: Base-Base interactions energy: -462.463 where: short stacking energy: -223.569 Base-Backbone interact. energy: -0.291 local terms energy: -235.688431 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -49.980 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -64.408 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: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -618.377516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.377516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.377516 (E_RNA) where: Base-Base interactions energy: -389.865 where: short stacking energy: -196.520 Base-Backbone interact. energy: -0.055 local terms energy: -228.457030 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -52.287 flat angles C4'-P-C4' energy: -56.238 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -46.432 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: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -552.246320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.246320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.246320 (E_RNA) where: Base-Base interactions energy: -333.132 where: short stacking energy: -164.122 Base-Backbone interact. energy: -2.796 local terms energy: -216.317942 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -402.480705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.480705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.480705 (E_RNA) where: Base-Base interactions energy: -217.578 where: short stacking energy: -121.062 Base-Backbone interact. energy: -1.169 local terms energy: -183.733769 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -52.009 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -13.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -276.490853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.490853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.490853 (E_RNA) where: Base-Base interactions energy: -115.871 where: short stacking energy: -88.729 Base-Backbone interact. energy: 2.928 local terms energy: -163.547575 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -51.515 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -1.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -264.448747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.448747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.448747 (E_RNA) where: Base-Base interactions energy: -102.314 where: short stacking energy: -85.759 Base-Backbone interact. energy: 1.496 local terms energy: -163.630736 where: bonds (distance) C4'-P energy: -47.908 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -2.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -243.776203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.776203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.776203 (E_RNA) where: Base-Base interactions energy: -71.867 where: short stacking energy: -68.040 Base-Backbone interact. energy: -1.244 local terms energy: -170.665359 where: bonds (distance) C4'-P energy: -52.374 bonds (distance) P-C4' energy: -58.927 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: 6.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -880.401095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.401095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.401095 (E_RNA) where: Base-Base interactions energy: -605.696 where: short stacking energy: -255.242 Base-Backbone interact. energy: -1.368 local terms energy: -273.337505 where: bonds (distance) C4'-P energy: -51.968 bonds (distance) P-C4' energy: -53.677 flat angles C4'-P-C4' energy: -55.674 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -73.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -808.870830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.870830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.870830 (E_RNA) where: Base-Base interactions energy: -536.632 where: short stacking energy: -245.418 Base-Backbone interact. energy: -1.908 local terms energy: -270.330547 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -55.016 flat angles C4'-P-C4' energy: -63.330 flat angles P-C4'-P energy: -40.068 tors. eta vs tors. theta energy: -66.092 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: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -880.254430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.254430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.254430 (E_RNA) where: Base-Base interactions energy: -619.870 where: short stacking energy: -268.316 Base-Backbone interact. energy: -1.272 local terms energy: -259.112841 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -59.684 flat angles C4'-P-C4' energy: -62.120 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -69.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -708.900229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.900229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.900229 (E_RNA) where: Base-Base interactions energy: -477.551 where: short stacking energy: -226.535 Base-Backbone interact. energy: -1.479 local terms energy: -229.869509 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -57.008 flat angles P-C4'-P energy: -34.230 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: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -619.162878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.162878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.162878 (E_RNA) where: Base-Base interactions energy: -380.554 where: short stacking energy: -176.793 Base-Backbone interact. energy: -0.376 local terms energy: -238.232679 where: bonds (distance) C4'-P energy: -50.280 bonds (distance) P-C4' energy: -55.470 flat angles C4'-P-C4' energy: -49.520 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -51.246 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: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -588.786876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.786876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.786876 (E_RNA) where: Base-Base interactions energy: -367.701 where: short stacking energy: -180.216 Base-Backbone interact. energy: -1.037 local terms energy: -220.049152 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -59.289 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -389.843360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.843360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.843360 (E_RNA) where: Base-Base interactions energy: -220.967 where: short stacking energy: -116.336 Base-Backbone interact. energy: -1.804 local terms energy: -167.072283 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -51.769 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -8.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -301.235467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.235467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.235467 (E_RNA) where: Base-Base interactions energy: -118.680 where: short stacking energy: -99.545 Base-Backbone interact. energy: 0.981 local terms energy: -183.536791 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -52.569 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -15.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -273.303402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.303402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.303402 (E_RNA) where: Base-Base interactions energy: -111.426 where: short stacking energy: -101.234 Base-Backbone interact. energy: 2.157 local terms energy: -164.034875 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -5.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -240.933358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.933358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.933358 (E_RNA) where: Base-Base interactions energy: -94.575 where: short stacking energy: -77.417 Base-Backbone interact. energy: -0.998 local terms energy: -145.360489 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: 4.660 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: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -862.864656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.864656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.864656 (E_RNA) where: Base-Base interactions energy: -586.382 where: short stacking energy: -255.531 Base-Backbone interact. energy: 1.976 local terms energy: -278.459110 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -57.986 flat angles C4'-P-C4' energy: -64.723 flat angles P-C4'-P energy: -42.986 tors. eta vs tors. theta energy: -67.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -818.539002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.539002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.539002 (E_RNA) where: Base-Base interactions energy: -528.258 where: short stacking energy: -252.588 Base-Backbone interact. energy: -1.561 local terms energy: -288.719728 where: bonds (distance) C4'-P energy: -56.107 bonds (distance) P-C4' energy: -62.509 flat angles C4'-P-C4' energy: -57.134 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -77.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -881.737647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.737647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.737647 (E_RNA) where: Base-Base interactions energy: -605.342 where: short stacking energy: -250.225 Base-Backbone interact. energy: -1.700 local terms energy: -274.696144 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -59.408 flat angles C4'-P-C4' energy: -52.442 flat angles P-C4'-P energy: -40.963 tors. eta vs tors. theta energy: -72.452 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: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -704.911359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.911359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.911359 (E_RNA) where: Base-Base interactions energy: -433.362 where: short stacking energy: -206.690 Base-Backbone interact. energy: -0.792 local terms energy: -270.757169 where: bonds (distance) C4'-P energy: -57.176 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -58.639 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -61.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -583.549586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.549586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.549586 (E_RNA) where: Base-Base interactions energy: -354.292 where: short stacking energy: -187.221 Base-Backbone interact. energy: 0.762 local terms energy: -230.019758 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -58.625 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -636.998625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.998625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.998625 (E_RNA) where: Base-Base interactions energy: -404.221 where: short stacking energy: -179.746 Base-Backbone interact. energy: -0.624 local terms energy: -232.153976 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -57.634 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -48.027 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: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -429.340697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.340697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.340697 (E_RNA) where: Base-Base interactions energy: -232.048 where: short stacking energy: -131.851 Base-Backbone interact. energy: -0.425 local terms energy: -196.866997 where: bonds (distance) C4'-P energy: -48.666 bonds (distance) P-C4' energy: -53.875 flat angles C4'-P-C4' energy: -47.495 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -19.995 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: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -273.544349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.544349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.544349 (E_RNA) where: Base-Base interactions energy: -113.614 where: short stacking energy: -76.178 Base-Backbone interact. energy: -1.022 local terms energy: -158.907597 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -55.363 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: 2.036 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: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -238.938583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.938583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.938583 (E_RNA) where: Base-Base interactions energy: -101.920 where: short stacking energy: -82.545 Base-Backbone interact. energy: 5.180 local terms energy: -142.198787 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -54.332 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: 6.506 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: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -244.913079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.913079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.913079 (E_RNA) where: Base-Base interactions energy: -89.750 where: short stacking energy: -78.040 Base-Backbone interact. energy: -0.051 local terms energy: -155.112425 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -9.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -892.973379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.973379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.973379 (E_RNA) where: Base-Base interactions energy: -604.875 where: short stacking energy: -258.649 Base-Backbone interact. energy: -2.243 local terms energy: -285.855842 where: bonds (distance) C4'-P energy: -57.811 bonds (distance) P-C4' energy: -57.634 flat angles C4'-P-C4' energy: -61.045 flat angles P-C4'-P energy: -40.986 tors. eta vs tors. theta energy: -68.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -880.202610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.202610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.202610 (E_RNA) where: Base-Base interactions energy: -605.218 where: short stacking energy: -253.065 Base-Backbone interact. energy: -0.328 local terms energy: -274.655642 where: bonds (distance) C4'-P energy: -55.966 bonds (distance) P-C4' energy: -59.062 flat angles C4'-P-C4' energy: -53.700 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -67.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -797.727862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.727862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.727862 (E_RNA) where: Base-Base interactions energy: -523.864 where: short stacking energy: -237.902 Base-Backbone interact. energy: -3.071 local terms energy: -270.793265 where: bonds (distance) C4'-P energy: -49.833 bonds (distance) P-C4' energy: -60.050 flat angles C4'-P-C4' energy: -50.793 flat angles P-C4'-P energy: -45.455 tors. eta vs tors. theta energy: -64.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -719.772841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.772841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.772841 (E_RNA) where: Base-Base interactions energy: -448.027 where: short stacking energy: -218.212 Base-Backbone interact. energy: -3.576 local terms energy: -268.169835 where: bonds (distance) C4'-P energy: -56.194 bonds (distance) P-C4' energy: -54.461 flat angles C4'-P-C4' energy: -59.035 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -61.709 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: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -586.574229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.574229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.574229 (E_RNA) where: Base-Base interactions energy: -344.240 where: short stacking energy: -186.949 Base-Backbone interact. energy: -0.577 local terms energy: -241.757603 where: bonds (distance) C4'-P energy: -57.166 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -60.036 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -619.962180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.962180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.962180 (E_RNA) where: Base-Base interactions energy: -390.494 where: short stacking energy: -180.564 Base-Backbone interact. energy: -1.306 local terms energy: -228.161717 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -56.974 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -55.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -417.308137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.308137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.308137 (E_RNA) where: Base-Base interactions energy: -226.066 where: short stacking energy: -130.870 Base-Backbone interact. energy: -1.798 local terms energy: -189.443681 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -54.623 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -17.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -303.593160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.593160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.593160 (E_RNA) where: Base-Base interactions energy: -129.189 where: short stacking energy: -102.532 Base-Backbone interact. energy: -0.693 local terms energy: -173.710750 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -8.971 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: 77 Temperature: 1.300000 Total energy: -282.774174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.774174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.774174 (E_RNA) where: Base-Base interactions energy: -124.037 where: short stacking energy: -94.259 Base-Backbone interact. energy: 0.574 local terms energy: -159.310537 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -0.648 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: 77 Temperature: 1.350000 Total energy: -231.859771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.859771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.859771 (E_RNA) where: Base-Base interactions energy: -83.625 where: short stacking energy: -61.049 Base-Backbone interact. energy: 0.720 local terms energy: -148.955295 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: 4.020 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: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -878.632855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.632855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.632855 (E_RNA) where: Base-Base interactions energy: -592.901 where: short stacking energy: -257.410 Base-Backbone interact. energy: -1.718 local terms energy: -284.014147 where: bonds (distance) C4'-P energy: -53.277 bonds (distance) P-C4' energy: -56.582 flat angles C4'-P-C4' energy: -64.713 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -67.966 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: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -875.178544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.178544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.178544 (E_RNA) where: Base-Base interactions energy: -598.394 where: short stacking energy: -239.450 Base-Backbone interact. energy: -1.541 local terms energy: -275.244102 where: bonds (distance) C4'-P energy: -61.518 bonds (distance) P-C4' energy: -56.520 flat angles C4'-P-C4' energy: -57.249 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -67.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -795.954544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.954544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.954544 (E_RNA) where: Base-Base interactions energy: -522.818 where: short stacking energy: -239.106 Base-Backbone interact. energy: 0.041 local terms energy: -273.177841 where: bonds (distance) C4'-P energy: -54.338 bonds (distance) P-C4' energy: -53.065 flat angles C4'-P-C4' energy: -60.291 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -73.074 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: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -714.859265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.859265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.859265 (E_RNA) where: Base-Base interactions energy: -452.278 where: short stacking energy: -229.085 Base-Backbone interact. energy: -0.902 local terms energy: -261.679595 where: bonds (distance) C4'-P energy: -54.281 bonds (distance) P-C4' energy: -52.292 flat angles C4'-P-C4' energy: -59.184 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -63.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -627.780964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.780964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.780964 (E_RNA) where: Base-Base interactions energy: -403.742 where: short stacking energy: -188.444 Base-Backbone interact. energy: 0.021 local terms energy: -224.059839 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -584.233232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.233232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.233232 (E_RNA) where: Base-Base interactions energy: -367.464 where: short stacking energy: -192.428 Base-Backbone interact. energy: -1.753 local terms energy: -215.015666 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -366.733249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.733249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.733249 (E_RNA) where: Base-Base interactions energy: -185.440 where: short stacking energy: -114.188 Base-Backbone interact. energy: -1.622 local terms energy: -179.671332 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -11.958 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: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -282.688197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.688197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.688197 (E_RNA) where: Base-Base interactions energy: -91.499 where: short stacking energy: -88.231 Base-Backbone interact. energy: 0.143 local terms energy: -191.331739 where: bonds (distance) C4'-P energy: -61.367 bonds (distance) P-C4' energy: -52.730 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -7.682 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: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -246.867494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.867494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.867494 (E_RNA) where: Base-Base interactions energy: -84.566 where: short stacking energy: -66.808 Base-Backbone interact. energy: -0.709 local terms energy: -161.592763 where: bonds (distance) C4'-P energy: -50.248 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: 10.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -245.745698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.745698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.745698 (E_RNA) where: Base-Base interactions energy: -82.874 where: short stacking energy: -76.499 Base-Backbone interact. energy: -0.399 local terms energy: -162.472170 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -2.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -873.204089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.204089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.204089 (E_RNA) where: Base-Base interactions energy: -592.501 where: short stacking energy: -254.775 Base-Backbone interact. energy: -1.793 local terms energy: -278.910858 where: bonds (distance) C4'-P energy: -59.692 bonds (distance) P-C4' energy: -54.059 flat angles C4'-P-C4' energy: -59.770 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -64.976 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: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -880.439863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.439863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.439863 (E_RNA) where: Base-Base interactions energy: -613.029 where: short stacking energy: -254.014 Base-Backbone interact. energy: -0.994 local terms energy: -266.416707 where: bonds (distance) C4'-P energy: -57.307 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -53.012 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -73.017 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: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -789.257885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.257885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.257885 (E_RNA) where: Base-Base interactions energy: -526.848 where: short stacking energy: -228.658 Base-Backbone interact. energy: -3.147 local terms energy: -259.263202 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -57.106 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -74.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -683.912450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.912450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.912450 (E_RNA) where: Base-Base interactions energy: -425.789 where: short stacking energy: -195.637 Base-Backbone interact. energy: -3.193 local terms energy: -254.929856 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -56.018 flat angles P-C4'-P energy: -44.543 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: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -631.080586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.080586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.080586 (E_RNA) where: Base-Base interactions energy: -407.807 where: short stacking energy: -191.348 Base-Backbone interact. energy: -0.493 local terms energy: -222.781261 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -40.896 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -567.789092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.789092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.789092 (E_RNA) where: Base-Base interactions energy: -343.329 where: short stacking energy: -176.352 Base-Backbone interact. energy: -0.256 local terms energy: -224.204038 where: bonds (distance) C4'-P energy: -53.305 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -41.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -439.047557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.047557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.047557 (E_RNA) where: Base-Base interactions energy: -243.805 where: short stacking energy: -139.398 Base-Backbone interact. energy: -0.356 local terms energy: -194.886534 where: bonds (distance) C4'-P energy: -53.269 bonds (distance) P-C4' energy: -52.127 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -14.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -277.833148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.833148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.833148 (E_RNA) where: Base-Base interactions energy: -113.449 where: short stacking energy: -79.089 Base-Backbone interact. energy: 1.638 local terms energy: -166.021366 where: bonds (distance) C4'-P energy: -57.975 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: 2.311 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: 79 Temperature: 1.300000 Total energy: -316.662076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.662076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.662076 (E_RNA) where: Base-Base interactions energy: -162.352 where: short stacking energy: -87.639 Base-Backbone interact. energy: 1.395 local terms energy: -155.705505 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -2.424 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: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -225.296682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.296682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.296682 (E_RNA) where: Base-Base interactions energy: -88.445 where: short stacking energy: -75.509 Base-Backbone interact. energy: 7.319 local terms energy: -144.170210 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: 9.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -906.656088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.656088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.656088 (E_RNA) where: Base-Base interactions energy: -624.970 where: short stacking energy: -253.394 Base-Backbone interact. energy: -0.109 local terms energy: -281.577468 where: bonds (distance) C4'-P energy: -54.024 bonds (distance) P-C4' energy: -59.306 flat angles C4'-P-C4' energy: -60.690 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -74.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -873.105114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.105114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.105114 (E_RNA) where: Base-Base interactions energy: -612.974 where: short stacking energy: -263.204 Base-Backbone interact. energy: -1.865 local terms energy: -258.266086 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -60.546 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -68.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -805.620547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.620547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.620547 (E_RNA) where: Base-Base interactions energy: -537.801 where: short stacking energy: -245.448 Base-Backbone interact. energy: -2.051 local terms energy: -265.768677 where: bonds (distance) C4'-P energy: -56.238 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -69.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -712.106537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.106537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.106537 (E_RNA) where: Base-Base interactions energy: -458.822 where: short stacking energy: -243.990 Base-Backbone interact. energy: -1.093 local terms energy: -252.191376 where: bonds (distance) C4'-P energy: -50.109 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -55.001 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -63.116 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: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -638.022877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.022877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.022877 (E_RNA) where: Base-Base interactions energy: -402.747 where: short stacking energy: -205.023 Base-Backbone interact. energy: 1.266 local terms energy: -236.541857 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -57.385 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -37.860 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: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -559.905337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.905337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.905337 (E_RNA) where: Base-Base interactions energy: -352.782 where: short stacking energy: -172.121 Base-Backbone interact. energy: -0.956 local terms energy: -206.167291 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -56.332 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -437.704233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.704233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.704233 (E_RNA) where: Base-Base interactions energy: -242.249 where: short stacking energy: -127.472 Base-Backbone interact. energy: 0.451 local terms energy: -195.906206 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -54.792 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -18.164 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: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -309.359806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.359806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.359806 (E_RNA) where: Base-Base interactions energy: -144.663 where: short stacking energy: -95.032 Base-Backbone interact. energy: -0.978 local terms energy: -163.718706 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -54.582 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -1.468 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: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -251.482967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.482967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.482967 (E_RNA) where: Base-Base interactions energy: -108.606 where: short stacking energy: -69.155 Base-Backbone interact. energy: -2.528 local terms energy: -140.349007 where: bonds (distance) C4'-P energy: -50.081 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: 6.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -258.115181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.115181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.115181 (E_RNA) where: Base-Base interactions energy: -96.940 where: short stacking energy: -68.844 Base-Backbone interact. energy: -2.448 local terms energy: -158.727972 where: bonds (distance) C4'-P energy: -53.517 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: 4.887 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: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -921.976799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.976799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.976799 (E_RNA) where: Base-Base interactions energy: -637.530 where: short stacking energy: -268.783 Base-Backbone interact. energy: -1.279 local terms energy: -283.167289 where: bonds (distance) C4'-P energy: -53.690 bonds (distance) P-C4' energy: -53.434 flat angles C4'-P-C4' energy: -60.813 flat angles P-C4'-P energy: -41.488 tors. eta vs tors. theta energy: -73.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -856.954477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.954477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.954477 (E_RNA) where: Base-Base interactions energy: -584.442 where: short stacking energy: -267.841 Base-Backbone interact. energy: -0.252 local terms energy: -272.260422 where: bonds (distance) C4'-P energy: -49.889 bonds (distance) P-C4' energy: -52.214 flat angles C4'-P-C4' energy: -55.046 flat angles P-C4'-P energy: -45.530 tors. eta vs tors. theta energy: -69.582 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: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -809.423220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.423220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.423220 (E_RNA) where: Base-Base interactions energy: -538.464 where: short stacking energy: -246.525 Base-Backbone interact. energy: -0.106 local terms energy: -270.853447 where: bonds (distance) C4'-P energy: -54.722 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -55.777 flat angles P-C4'-P energy: -35.868 tors. eta vs tors. theta energy: -74.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -694.516725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.516725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.516725 (E_RNA) where: Base-Base interactions energy: -438.507 where: short stacking energy: -200.297 Base-Backbone interact. energy: -2.015 local terms energy: -253.994359 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -54.564 flat angles C4'-P-C4' energy: -55.935 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -63.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -654.828704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.828704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.828704 (E_RNA) where: Base-Base interactions energy: -417.856 where: short stacking energy: -186.527 Base-Backbone interact. energy: -1.476 local terms energy: -235.496786 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -52.556 flat angles C4'-P-C4' energy: -52.605 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -52.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -575.118626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.118626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.118626 (E_RNA) where: Base-Base interactions energy: -360.420 where: short stacking energy: -178.387 Base-Backbone interact. energy: -0.946 local terms energy: -213.752170 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -45.836 flat angles P-C4'-P energy: -36.175 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -419.602786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.602786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.602786 (E_RNA) where: Base-Base interactions energy: -218.300 where: short stacking energy: -123.917 Base-Backbone interact. energy: 0.463 local terms energy: -201.765471 where: bonds (distance) C4'-P energy: -51.660 bonds (distance) P-C4' energy: -58.902 flat angles C4'-P-C4' energy: -56.690 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -8.844 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: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -271.832483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.832483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.832483 (E_RNA) where: Base-Base interactions energy: -102.284 where: short stacking energy: -77.810 Base-Backbone interact. energy: -0.794 local terms energy: -168.753685 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -56.646 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -0.121 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: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -292.761317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.761317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.761317 (E_RNA) where: Base-Base interactions energy: -136.387 where: short stacking energy: -79.653 Base-Backbone interact. energy: -0.185 local terms energy: -156.189007 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: 2.874 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: 81 Temperature: 1.350000 Total energy: -248.459006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.459006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.459006 (E_RNA) where: Base-Base interactions energy: -104.659 where: short stacking energy: -85.487 Base-Backbone interact. energy: -0.895 local terms energy: -142.904952 where: bonds (distance) C4'-P energy: -49.771 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -2.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -891.300492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.300492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.300492 (E_RNA) where: Base-Base interactions energy: -605.428 where: short stacking energy: -264.820 Base-Backbone interact. energy: -2.486 local terms energy: -283.386178 where: bonds (distance) C4'-P energy: -60.134 bonds (distance) P-C4' energy: -52.732 flat angles C4'-P-C4' energy: -56.547 flat angles P-C4'-P energy: -40.475 tors. eta vs tors. theta energy: -73.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -888.612823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.612823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.612823 (E_RNA) where: Base-Base interactions energy: -609.207 where: short stacking energy: -272.407 Base-Backbone interact. energy: -0.104 local terms energy: -279.301867 where: bonds (distance) C4'-P energy: -59.767 bonds (distance) P-C4' energy: -54.877 flat angles C4'-P-C4' energy: -58.372 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -74.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -810.776882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.776882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.776882 (E_RNA) where: Base-Base interactions energy: -548.275 where: short stacking energy: -245.486 Base-Backbone interact. energy: -1.367 local terms energy: -261.134997 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -57.343 flat angles C4'-P-C4' energy: -59.029 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -66.478 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: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -739.741549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.741549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.741549 (E_RNA) where: Base-Base interactions energy: -477.074 where: short stacking energy: -221.576 Base-Backbone interact. energy: 2.368 local terms energy: -265.035476 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -61.303 flat angles P-C4'-P energy: -42.167 tors. eta vs tors. theta energy: -65.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -695.829720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.829720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.829720 (E_RNA) where: Base-Base interactions energy: -446.946 where: short stacking energy: -226.890 Base-Backbone interact. energy: -0.750 local terms energy: -248.134121 where: bonds (distance) C4'-P energy: -51.646 bonds (distance) P-C4' energy: -48.690 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -42.973 tors. eta vs tors. theta energy: -55.551 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: 82 Temperature: 1.150000 Total energy: -560.746875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.746875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.746875 (E_RNA) where: Base-Base interactions energy: -353.731 where: short stacking energy: -152.834 Base-Backbone interact. energy: -0.617 local terms energy: -206.399658 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -58.491 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -24.983 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: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -422.928364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.928364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.928364 (E_RNA) where: Base-Base interactions energy: -209.458 where: short stacking energy: -119.202 Base-Backbone interact. energy: -2.444 local terms energy: -211.026986 where: bonds (distance) C4'-P energy: -52.485 bonds (distance) P-C4' energy: -59.365 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -22.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -291.026566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.026566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.026566 (E_RNA) where: Base-Base interactions energy: -119.855 where: short stacking energy: -99.614 Base-Backbone interact. energy: 1.085 local terms energy: -172.257341 where: bonds (distance) C4'-P energy: -50.287 bonds (distance) P-C4' energy: -53.910 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -13.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -243.668437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.668437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.668437 (E_RNA) where: Base-Base interactions energy: -81.573 where: short stacking energy: -67.397 Base-Backbone interact. energy: 3.214 local terms energy: -165.309029 where: bonds (distance) C4'-P energy: -53.132 bonds (distance) P-C4' energy: -53.032 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -2.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -273.302217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.302217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.302217 (E_RNA) where: Base-Base interactions energy: -116.780 where: short stacking energy: -63.317 Base-Backbone interact. energy: -1.225 local terms energy: -155.297011 where: bonds (distance) C4'-P energy: -47.368 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -3.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -880.641280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.641280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.641280 (E_RNA) where: Base-Base interactions energy: -603.258 where: short stacking energy: -256.205 Base-Backbone interact. energy: 2.722 local terms energy: -280.104539 where: bonds (distance) C4'-P energy: -56.495 bonds (distance) P-C4' energy: -54.689 flat angles C4'-P-C4' energy: -60.075 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -70.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -883.557291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.557291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.557291 (E_RNA) where: Base-Base interactions energy: -610.408 where: short stacking energy: -262.079 Base-Backbone interact. energy: -1.554 local terms energy: -271.595556 where: bonds (distance) C4'-P energy: -51.653 bonds (distance) P-C4' energy: -56.393 flat angles C4'-P-C4' energy: -55.868 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -70.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -827.169459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.169459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.169459 (E_RNA) where: Base-Base interactions energy: -551.198 where: short stacking energy: -253.193 Base-Backbone interact. energy: -0.731 local terms energy: -275.240775 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -59.387 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -81.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -695.011925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.011925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.011925 (E_RNA) where: Base-Base interactions energy: -440.661 where: short stacking energy: -193.974 Base-Backbone interact. energy: 0.360 local terms energy: -254.710603 where: bonds (distance) C4'-P energy: -58.387 bonds (distance) P-C4' energy: -50.944 flat angles C4'-P-C4' energy: -58.673 flat angles P-C4'-P energy: -37.450 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: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -681.460648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.460648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.460648 (E_RNA) where: Base-Base interactions energy: -435.309 where: short stacking energy: -200.423 Base-Backbone interact. energy: -0.690 local terms energy: -245.461465 where: bonds (distance) C4'-P energy: -63.409 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -48.838 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -52.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -572.674292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.674292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.674292 (E_RNA) where: Base-Base interactions energy: -346.829 where: short stacking energy: -168.801 Base-Backbone interact. energy: -0.506 local terms energy: -225.338849 where: bonds (distance) C4'-P energy: -52.532 bonds (distance) P-C4' energy: -54.403 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -422.822889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.822889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.822889 (E_RNA) where: Base-Base interactions energy: -242.454 where: short stacking energy: -120.560 Base-Backbone interact. energy: 0.029 local terms energy: -180.398463 where: bonds (distance) C4'-P energy: -51.491 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -9.407 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: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -283.216626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.216626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.216626 (E_RNA) where: Base-Base interactions energy: -115.317 where: short stacking energy: -96.374 Base-Backbone interact. energy: -0.524 local terms energy: -167.375929 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -9.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -256.699300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.699300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.699300 (E_RNA) where: Base-Base interactions energy: -79.391 where: short stacking energy: -66.431 Base-Backbone interact. energy: 0.706 local terms energy: -178.013515 where: bonds (distance) C4'-P energy: -48.873 bonds (distance) P-C4' energy: -56.379 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: 8.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -229.205334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.205334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.205334 (E_RNA) where: Base-Base interactions energy: -87.702 where: short stacking energy: -54.497 Base-Backbone interact. energy: 3.756 local terms energy: -145.259071 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: 20.487 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: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -880.330609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.330609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.330609 (E_RNA) where: Base-Base interactions energy: -601.036 where: short stacking energy: -260.193 Base-Backbone interact. energy: -1.599 local terms energy: -277.695067 where: bonds (distance) C4'-P energy: -55.108 bonds (distance) P-C4' energy: -52.800 flat angles C4'-P-C4' energy: -59.240 flat angles P-C4'-P energy: -38.774 tors. eta vs tors. theta energy: -71.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -877.996406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.996406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.996406 (E_RNA) where: Base-Base interactions energy: -596.545 where: short stacking energy: -258.171 Base-Backbone interact. energy: -3.194 local terms energy: -278.257746 where: bonds (distance) C4'-P energy: -54.856 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -58.854 flat angles P-C4'-P energy: -42.362 tors. eta vs tors. theta energy: -67.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -825.029039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.029039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.029039 (E_RNA) where: Base-Base interactions energy: -545.310 where: short stacking energy: -232.512 Base-Backbone interact. energy: -1.660 local terms energy: -278.059069 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -55.395 flat angles P-C4'-P energy: -45.160 tors. eta vs tors. theta energy: -78.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -757.290265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.290265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.290265 (E_RNA) where: Base-Base interactions energy: -491.942 where: short stacking energy: -234.482 Base-Backbone interact. energy: -3.396 local terms energy: -261.952912 where: bonds (distance) C4'-P energy: -48.440 bonds (distance) P-C4' energy: -52.009 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -69.517 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: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -652.717835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.717835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.717835 (E_RNA) where: Base-Base interactions energy: -397.957 where: short stacking energy: -200.839 Base-Backbone interact. energy: 1.482 local terms energy: -256.243325 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -54.270 flat angles C4'-P-C4' energy: -59.027 flat angles P-C4'-P energy: -44.687 tors. eta vs tors. theta energy: -55.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -572.437916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.437916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.437916 (E_RNA) where: Base-Base interactions energy: -352.599 where: short stacking energy: -161.079 Base-Backbone interact. energy: 2.716 local terms energy: -222.554832 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -62.112 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -34.566 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: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -399.078945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.078945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.078945 (E_RNA) where: Base-Base interactions energy: -222.061 where: short stacking energy: -109.728 Base-Backbone interact. energy: -0.919 local terms energy: -176.098981 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -9.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -280.112267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.112267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.112267 (E_RNA) where: Base-Base interactions energy: -121.982 where: short stacking energy: -87.120 Base-Backbone interact. energy: -2.196 local terms energy: -155.933584 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: 1.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -243.726672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.726672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.726672 (E_RNA) where: Base-Base interactions energy: -82.324 where: short stacking energy: -77.533 Base-Backbone interact. energy: -1.178 local terms energy: -160.225120 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -51.707 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: 0.236 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: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -233.034395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.034395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.034395 (E_RNA) where: Base-Base interactions energy: -69.480 where: short stacking energy: -67.482 Base-Backbone interact. energy: -0.220 local terms energy: -163.334157 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -2.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -891.626326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.626326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.626326 (E_RNA) where: Base-Base interactions energy: -612.284 where: short stacking energy: -266.060 Base-Backbone interact. energy: 1.877 local terms energy: -281.218546 where: bonds (distance) C4'-P energy: -57.091 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -64.187 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -69.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -868.958404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.958404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.958404 (E_RNA) where: Base-Base interactions energy: -601.498 where: short stacking energy: -236.143 Base-Backbone interact. energy: -1.182 local terms energy: -266.277489 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -57.309 flat angles P-C4'-P energy: -46.859 tors. eta vs tors. theta energy: -62.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -788.569870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.569870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.569870 (E_RNA) where: Base-Base interactions energy: -518.473 where: short stacking energy: -243.603 Base-Backbone interact. energy: -3.613 local terms energy: -266.483875 where: bonds (distance) C4'-P energy: -58.827 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -69.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -746.451177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.451177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.451177 (E_RNA) where: Base-Base interactions energy: -484.288 where: short stacking energy: -237.655 Base-Backbone interact. energy: -2.823 local terms energy: -259.340239 where: bonds (distance) C4'-P energy: -53.884 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -52.838 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -71.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -684.211167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.211167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.211167 (E_RNA) where: Base-Base interactions energy: -426.776 where: short stacking energy: -215.750 Base-Backbone interact. energy: -2.252 local terms energy: -255.183595 where: bonds (distance) C4'-P energy: -53.182 bonds (distance) P-C4' energy: -56.911 flat angles C4'-P-C4' energy: -56.176 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -54.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -578.749515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.749515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.749515 (E_RNA) where: Base-Base interactions energy: -358.664 where: short stacking energy: -169.514 Base-Backbone interact. energy: 2.096 local terms energy: -222.181993 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -51.967 flat angles C4'-P-C4' energy: -55.111 flat angles P-C4'-P energy: -38.649 tors. eta vs tors. theta energy: -31.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -395.905014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.905014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.905014 (E_RNA) where: Base-Base interactions energy: -201.121 where: short stacking energy: -102.173 Base-Backbone interact. energy: 1.526 local terms energy: -196.310144 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -53.752 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -13.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -251.322903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.322903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.322903 (E_RNA) where: Base-Base interactions energy: -81.992 where: short stacking energy: -71.530 Base-Backbone interact. energy: -0.742 local terms energy: -168.588595 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -47.281 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: 6.938 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: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -262.372487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.372487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.372487 (E_RNA) where: Base-Base interactions energy: -107.838 where: short stacking energy: -87.425 Base-Backbone interact. energy: -1.846 local terms energy: -152.688269 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: 7.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -237.913615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.913615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.913615 (E_RNA) where: Base-Base interactions energy: -68.851 where: short stacking energy: -64.972 Base-Backbone interact. energy: 1.448 local terms energy: -170.510965 where: bonds (distance) C4'-P energy: -49.958 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -7.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -878.569492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.569492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.569492 (E_RNA) where: Base-Base interactions energy: -620.815 where: short stacking energy: -250.827 Base-Backbone interact. energy: 0.056 local terms energy: -257.811007 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -50.516 flat angles C4'-P-C4' energy: -60.265 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -69.255 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: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -849.567414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.567414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.567414 (E_RNA) where: Base-Base interactions energy: -586.791 where: short stacking energy: -259.858 Base-Backbone interact. energy: -2.350 local terms energy: -260.427147 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -49.755 flat angles C4'-P-C4' energy: -55.219 flat angles P-C4'-P energy: -44.667 tors. eta vs tors. theta energy: -64.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -798.124588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.124588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.124588 (E_RNA) where: Base-Base interactions energy: -519.289 where: short stacking energy: -251.141 Base-Backbone interact. energy: 0.143 local terms energy: -278.978549 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -61.525 flat angles C4'-P-C4' energy: -53.925 flat angles P-C4'-P energy: -42.197 tors. eta vs tors. theta energy: -76.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -752.392842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.392842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.392842 (E_RNA) where: Base-Base interactions energy: -497.373 where: short stacking energy: -246.350 Base-Backbone interact. energy: -1.325 local terms energy: -253.694461 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -60.057 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -71.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -675.098552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.098552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.098552 (E_RNA) where: Base-Base interactions energy: -425.857 where: short stacking energy: -200.955 Base-Backbone interact. energy: -0.509 local terms energy: -248.732319 where: bonds (distance) C4'-P energy: -57.747 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -58.744 flat angles P-C4'-P energy: -41.728 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -566.840125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.840125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.840125 (E_RNA) where: Base-Base interactions energy: -346.321 where: short stacking energy: -167.862 Base-Backbone interact. energy: -2.470 local terms energy: -218.048653 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -49.030 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -41.469 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: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -415.726775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.726775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.726775 (E_RNA) where: Base-Base interactions energy: -239.245 where: short stacking energy: -120.014 Base-Backbone interact. energy: -1.086 local terms energy: -175.396009 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -7.788 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: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -264.854316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.854316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.854316 (E_RNA) where: Base-Base interactions energy: -107.270 where: short stacking energy: -80.622 Base-Backbone interact. energy: 1.438 local terms energy: -159.022503 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -52.110 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -3.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -270.264261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.264261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.264261 (E_RNA) where: Base-Base interactions energy: -115.750 where: short stacking energy: -88.327 Base-Backbone interact. energy: -0.984 local terms energy: -153.530594 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -54.163 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: 6.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -240.495800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.495800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.495800 (E_RNA) where: Base-Base interactions energy: -86.525 where: short stacking energy: -71.229 Base-Backbone interact. energy: -0.734 local terms energy: -153.236794 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -4.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -883.632878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.632878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.632878 (E_RNA) where: Base-Base interactions energy: -606.617 where: short stacking energy: -249.904 Base-Backbone interact. energy: -0.950 local terms energy: -276.066448 where: bonds (distance) C4'-P energy: -57.946 bonds (distance) P-C4' energy: -50.934 flat angles C4'-P-C4' energy: -61.259 flat angles P-C4'-P energy: -41.019 tors. eta vs tors. theta energy: -64.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -867.677430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.677430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.677430 (E_RNA) where: Base-Base interactions energy: -604.018 where: short stacking energy: -255.216 Base-Backbone interact. energy: 0.378 local terms energy: -264.037359 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -53.436 flat angles C4'-P-C4' energy: -66.729 flat angles P-C4'-P energy: -39.878 tors. eta vs tors. theta energy: -63.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -784.903759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.903759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.903759 (E_RNA) where: Base-Base interactions energy: -524.290 where: short stacking energy: -239.862 Base-Backbone interact. energy: -1.279 local terms energy: -259.335146 where: bonds (distance) C4'-P energy: -48.284 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -57.738 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -71.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -736.379006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.379006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.379006 (E_RNA) where: Base-Base interactions energy: -470.583 where: short stacking energy: -224.999 Base-Backbone interact. energy: -0.207 local terms energy: -265.588917 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -52.767 flat angles C4'-P-C4' energy: -64.259 flat angles P-C4'-P energy: -44.421 tors. eta vs tors. theta energy: -61.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -670.778041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.778041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.778041 (E_RNA) where: Base-Base interactions energy: -429.624 where: short stacking energy: -211.867 Base-Backbone interact. energy: -0.236 local terms energy: -240.918828 where: bonds (distance) C4'-P energy: -51.830 bonds (distance) P-C4' energy: -57.798 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -58.321 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: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -567.913347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.913347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.913347 (E_RNA) where: Base-Base interactions energy: -335.862 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.140 local terms energy: -231.911210 where: bonds (distance) C4'-P energy: -54.814 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -51.141 flat angles P-C4'-P energy: -39.337 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -504.083512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.083512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.083512 (E_RNA) where: Base-Base interactions energy: -308.916 where: short stacking energy: -162.247 Base-Backbone interact. energy: 0.277 local terms energy: -195.445326 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -52.280 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -36.558 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: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -287.729101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.729101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.729101 (E_RNA) where: Base-Base interactions energy: -112.287 where: short stacking energy: -73.457 Base-Backbone interact. energy: -0.062 local terms energy: -175.379611 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -55.614 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: 2.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -269.855062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.855062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.855062 (E_RNA) where: Base-Base interactions energy: -113.269 where: short stacking energy: -88.177 Base-Backbone interact. energy: 1.367 local terms energy: -157.952564 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -6.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -247.547543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.547543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.547543 (E_RNA) where: Base-Base interactions energy: -100.431 where: short stacking energy: -82.496 Base-Backbone interact. energy: 1.302 local terms energy: -148.419341 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -45.685 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: 8.473 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: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -899.015453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.015453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.015453 (E_RNA) where: Base-Base interactions energy: -608.713 where: short stacking energy: -259.820 Base-Backbone interact. energy: 0.468 local terms energy: -290.770672 where: bonds (distance) C4'-P energy: -57.824 bonds (distance) P-C4' energy: -51.913 flat angles C4'-P-C4' energy: -65.991 flat angles P-C4'-P energy: -41.129 tors. eta vs tors. theta energy: -73.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -837.434869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.434869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.434869 (E_RNA) where: Base-Base interactions energy: -561.299 where: short stacking energy: -252.278 Base-Backbone interact. energy: -1.152 local terms energy: -274.983862 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -60.110 flat angles C4'-P-C4' energy: -59.128 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -63.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -806.869515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.869515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.869515 (E_RNA) where: Base-Base interactions energy: -536.855 where: short stacking energy: -237.766 Base-Backbone interact. energy: -2.485 local terms energy: -267.528927 where: bonds (distance) C4'-P energy: -49.258 bonds (distance) P-C4' energy: -58.491 flat angles C4'-P-C4' energy: -53.904 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -76.402 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: 88 Temperature: 1.050000 Total energy: -725.234107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.234107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.234107 (E_RNA) where: Base-Base interactions energy: -470.291 where: short stacking energy: -238.812 Base-Backbone interact. energy: -0.197 local terms energy: -254.745851 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -52.618 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -66.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -663.009176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.009176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.009176 (E_RNA) where: Base-Base interactions energy: -436.698 where: short stacking energy: -188.756 Base-Backbone interact. energy: -1.368 local terms energy: -224.943306 where: bonds (distance) C4'-P energy: -54.181 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -46.717 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: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -549.381971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.381971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.381971 (E_RNA) where: Base-Base interactions energy: -343.898 where: short stacking energy: -155.110 Base-Backbone interact. energy: 2.683 local terms energy: -208.167278 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -57.473 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -28.310 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: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -532.781155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.781155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.781155 (E_RNA) where: Base-Base interactions energy: -340.011 where: short stacking energy: -150.409 Base-Backbone interact. energy: -1.202 local terms energy: -191.567906 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -52.623 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -23.911 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: 88 Temperature: 1.250000 Total energy: -258.766830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.766830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.766830 (E_RNA) where: Base-Base interactions energy: -108.535 where: short stacking energy: -88.862 Base-Backbone interact. energy: 0.495 local terms energy: -150.727444 where: bonds (distance) C4'-P energy: -47.206 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: 8.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -262.141221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.141221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.141221 (E_RNA) where: Base-Base interactions energy: -101.342 where: short stacking energy: -86.795 Base-Backbone interact. energy: -1.401 local terms energy: -159.397945 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -7.918 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: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -240.776811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.776811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.776811 (E_RNA) where: Base-Base interactions energy: -105.372 where: short stacking energy: -94.736 Base-Backbone interact. energy: -0.891 local terms energy: -134.514006 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -4.966 tors. eta vs tors. theta energy: 0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -895.532662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.532662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.532662 (E_RNA) where: Base-Base interactions energy: -616.570 where: short stacking energy: -261.160 Base-Backbone interact. energy: -1.990 local terms energy: -276.972806 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -54.384 flat angles C4'-P-C4' energy: -59.428 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -74.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -847.655866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.655866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.655866 (E_RNA) where: Base-Base interactions energy: -564.644 where: short stacking energy: -240.238 Base-Backbone interact. energy: -0.423 local terms energy: -282.589536 where: bonds (distance) C4'-P energy: -49.279 bonds (distance) P-C4' energy: -60.838 flat angles C4'-P-C4' energy: -59.438 flat angles P-C4'-P energy: -41.955 tors. eta vs tors. theta energy: -71.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -827.156773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.156773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.156773 (E_RNA) where: Base-Base interactions energy: -542.274 where: short stacking energy: -254.787 Base-Backbone interact. energy: 2.377 local terms energy: -287.260288 where: bonds (distance) C4'-P energy: -55.751 bonds (distance) P-C4' energy: -59.296 flat angles C4'-P-C4' energy: -59.062 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -75.804 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: 89 Temperature: 1.050000 Total energy: -700.050141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.050141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.050141 (E_RNA) where: Base-Base interactions energy: -434.871 where: short stacking energy: -203.746 Base-Backbone interact. energy: -0.276 local terms energy: -264.902689 where: bonds (distance) C4'-P energy: -55.305 bonds (distance) P-C4' energy: -63.916 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -59.194 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: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -715.156091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.156091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.156091 (E_RNA) where: Base-Base interactions energy: -471.735 where: short stacking energy: -202.620 Base-Backbone interact. energy: -0.013 local terms energy: -243.408456 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -60.351 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -604.457972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.457972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.457972 (E_RNA) where: Base-Base interactions energy: -374.771 where: short stacking energy: -173.956 Base-Backbone interact. energy: -0.009 local terms energy: -229.677941 where: bonds (distance) C4'-P energy: -49.772 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -37.104 tors. eta vs tors. theta energy: -45.808 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: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -546.600691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.600691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.600691 (E_RNA) where: Base-Base interactions energy: -348.688 where: short stacking energy: -151.524 Base-Backbone interact. energy: 0.181 local terms energy: -198.093387 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -29.992 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: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -268.904346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.904346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.904346 (E_RNA) where: Base-Base interactions energy: -113.315 where: short stacking energy: -87.101 Base-Backbone interact. energy: 0.767 local terms energy: -156.355987 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -6.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -269.049286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.049286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.049286 (E_RNA) where: Base-Base interactions energy: -122.722 where: short stacking energy: -90.031 Base-Backbone interact. energy: -1.224 local terms energy: -145.103483 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -51.265 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: 1.079 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: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -216.858132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.858132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.858132 (E_RNA) where: Base-Base interactions energy: -67.282 where: short stacking energy: -60.740 Base-Backbone interact. energy: -1.104 local terms energy: -148.472021 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: 2.973 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: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -900.611638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.611638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.611638 (E_RNA) where: Base-Base interactions energy: -624.061 where: short stacking energy: -256.305 Base-Backbone interact. energy: 0.681 local terms energy: -277.231388 where: bonds (distance) C4'-P energy: -58.097 bonds (distance) P-C4' energy: -51.901 flat angles C4'-P-C4' energy: -59.606 flat angles P-C4'-P energy: -40.956 tors. eta vs tors. theta energy: -66.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -848.849753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.849753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.849753 (E_RNA) where: Base-Base interactions energy: -566.022 where: short stacking energy: -242.941 Base-Backbone interact. energy: -1.312 local terms energy: -281.516146 where: bonds (distance) C4'-P energy: -55.676 bonds (distance) P-C4' energy: -56.188 flat angles C4'-P-C4' energy: -64.686 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -69.468 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: 90 Temperature: 1.000000 Total energy: -809.037743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.037743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.037743 (E_RNA) where: Base-Base interactions energy: -525.327 where: short stacking energy: -236.004 Base-Backbone interact. energy: -1.343 local terms energy: -282.367151 where: bonds (distance) C4'-P energy: -53.125 bonds (distance) P-C4' energy: -54.830 flat angles C4'-P-C4' energy: -56.448 flat angles P-C4'-P energy: -45.413 tors. eta vs tors. theta energy: -72.550 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: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -706.463302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.463302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.463302 (E_RNA) where: Base-Base interactions energy: -456.826 where: short stacking energy: -216.490 Base-Backbone interact. energy: -0.390 local terms energy: -249.246999 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -57.120 flat angles P-C4'-P energy: -38.835 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -727.352864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.352864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.352864 (E_RNA) where: Base-Base interactions energy: -464.649 where: short stacking energy: -197.587 Base-Backbone interact. energy: -1.241 local terms energy: -261.463210 where: bonds (distance) C4'-P energy: -52.279 bonds (distance) P-C4' energy: -53.183 flat angles C4'-P-C4' energy: -58.257 flat angles P-C4'-P energy: -42.895 tors. eta vs tors. theta energy: -54.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -611.560144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.560144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.560144 (E_RNA) where: Base-Base interactions energy: -391.195 where: short stacking energy: -187.283 Base-Backbone interact. energy: -0.824 local terms energy: -219.540741 where: bonds (distance) C4'-P energy: -48.846 bonds (distance) P-C4' energy: -51.906 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -41.194 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: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -521.291552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.291552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.291552 (E_RNA) where: Base-Base interactions energy: -324.566 where: short stacking energy: -156.898 Base-Backbone interact. energy: -0.779 local terms energy: -195.946264 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -29.358 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: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -265.688477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.688477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.688477 (E_RNA) where: Base-Base interactions energy: -99.870 where: short stacking energy: -79.443 Base-Backbone interact. energy: -0.704 local terms energy: -165.115023 where: bonds (distance) C4'-P energy: -34.741 bonds (distance) P-C4' energy: -55.481 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: 1.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -293.584809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.584809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.584809 (E_RNA) where: Base-Base interactions energy: -127.615 where: short stacking energy: -91.216 Base-Backbone interact. energy: 4.066 local terms energy: -170.035117 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -3.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -231.753318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.753318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.753318 (E_RNA) where: Base-Base interactions energy: -75.897 where: short stacking energy: -57.011 Base-Backbone interact. energy: -3.546 local terms energy: -152.310461 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -48.265 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: 23.858 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: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -897.939454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.939454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.939454 (E_RNA) where: Base-Base interactions energy: -612.315 where: short stacking energy: -255.893 Base-Backbone interact. energy: -1.848 local terms energy: -283.776812 where: bonds (distance) C4'-P energy: -61.962 bonds (distance) P-C4' energy: -54.838 flat angles C4'-P-C4' energy: -60.045 flat angles P-C4'-P energy: -43.414 tors. eta vs tors. theta energy: -63.518 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: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -838.916238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.916238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.916238 (E_RNA) where: Base-Base interactions energy: -568.988 where: short stacking energy: -252.378 Base-Backbone interact. energy: -0.324 local terms energy: -269.604419 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -64.401 flat angles P-C4'-P energy: -41.554 tors. eta vs tors. theta energy: -70.897 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: 91 Temperature: 1.000000 Total energy: -810.451356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.451356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.451356 (E_RNA) where: Base-Base interactions energy: -553.356 where: short stacking energy: -238.363 Base-Backbone interact. energy: 1.840 local terms energy: -258.935128 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -50.695 flat angles C4'-P-C4' energy: -53.591 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -66.500 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: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -743.593675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.593675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.593675 (E_RNA) where: Base-Base interactions energy: -489.919 where: short stacking energy: -221.718 Base-Backbone interact. energy: -0.351 local terms energy: -253.323784 where: bonds (distance) C4'-P energy: -52.903 bonds (distance) P-C4' energy: -54.143 flat angles C4'-P-C4' energy: -63.557 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -54.342 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: 91 Temperature: 1.100000 Total energy: -653.330929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.330929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.330929 (E_RNA) where: Base-Base interactions energy: -418.900 where: short stacking energy: -190.112 Base-Backbone interact. energy: 2.375 local terms energy: -236.805782 where: bonds (distance) C4'-P energy: -51.154 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -53.058 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -52.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -587.481953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.481953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.481953 (E_RNA) where: Base-Base interactions energy: -366.893 where: short stacking energy: -187.342 Base-Backbone interact. energy: -1.326 local terms energy: -219.262705 where: bonds (distance) C4'-P energy: -57.951 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -35.933 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: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -515.394346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.394346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.394346 (E_RNA) where: Base-Base interactions energy: -298.167 where: short stacking energy: -125.234 Base-Backbone interact. energy: -1.684 local terms energy: -215.543722 where: bonds (distance) C4'-P energy: -54.412 bonds (distance) P-C4' energy: -55.325 flat angles C4'-P-C4' energy: -57.044 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -20.558 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: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -356.904351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.904351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.904351 (E_RNA) where: Base-Base interactions energy: -184.872 where: short stacking energy: -103.292 Base-Backbone interact. energy: -0.929 local terms energy: -171.102831 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -52.347 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -5.224 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: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -291.782870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.782870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.782870 (E_RNA) where: Base-Base interactions energy: -132.482 where: short stacking energy: -86.745 Base-Backbone interact. energy: 0.473 local terms energy: -159.773754 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -9.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -236.350089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.350089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.350089 (E_RNA) where: Base-Base interactions energy: -73.798 where: short stacking energy: -65.016 Base-Backbone interact. energy: -0.431 local terms energy: -162.121094 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -54.084 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: 3.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -884.367439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.367439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.367439 (E_RNA) where: Base-Base interactions energy: -602.654 where: short stacking energy: -238.457 Base-Backbone interact. energy: -0.021 local terms energy: -281.692593 where: bonds (distance) C4'-P energy: -58.202 bonds (distance) P-C4' energy: -52.830 flat angles C4'-P-C4' energy: -63.278 flat angles P-C4'-P energy: -39.240 tors. eta vs tors. theta energy: -68.143 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: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -835.607152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.607152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.607152 (E_RNA) where: Base-Base interactions energy: -546.350 where: short stacking energy: -254.067 Base-Backbone interact. energy: -0.889 local terms energy: -288.368342 where: bonds (distance) C4'-P energy: -54.097 bonds (distance) P-C4' energy: -63.696 flat angles C4'-P-C4' energy: -62.132 flat angles P-C4'-P energy: -37.817 tors. eta vs tors. theta energy: -70.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -827.760227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.760227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.760227 (E_RNA) where: Base-Base interactions energy: -553.415 where: short stacking energy: -249.170 Base-Backbone interact. energy: -1.978 local terms energy: -272.367212 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -63.046 flat angles P-C4'-P energy: -41.057 tors. eta vs tors. theta energy: -70.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -745.822941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.822941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.822941 (E_RNA) where: Base-Base interactions energy: -507.588 where: short stacking energy: -225.693 Base-Backbone interact. energy: -1.602 local terms energy: -236.632758 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -48.464 flat angles C4'-P-C4' energy: -63.292 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -57.392 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: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -640.671679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.671679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.671679 (E_RNA) where: Base-Base interactions energy: -402.514 where: short stacking energy: -189.739 Base-Backbone interact. energy: -3.095 local terms energy: -235.062291 where: bonds (distance) C4'-P energy: -52.418 bonds (distance) P-C4' energy: -53.326 flat angles C4'-P-C4' energy: -48.808 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -597.414504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.414504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.414504 (E_RNA) where: Base-Base interactions energy: -364.507 where: short stacking energy: -193.007 Base-Backbone interact. energy: -0.964 local terms energy: -231.942718 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -55.855 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -520.984684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.984684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.984684 (E_RNA) where: Base-Base interactions energy: -315.443 where: short stacking energy: -154.240 Base-Backbone interact. energy: -1.491 local terms energy: -204.051057 where: bonds (distance) C4'-P energy: -48.727 bonds (distance) P-C4' energy: -52.712 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -28.280 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: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -341.280489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.280489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.280489 (E_RNA) where: Base-Base interactions energy: -153.637 where: short stacking energy: -94.610 Base-Backbone interact. energy: 0.028 local terms energy: -187.671681 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -57.068 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -13.122 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: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -251.919907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.919907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.919907 (E_RNA) where: Base-Base interactions energy: -92.570 where: short stacking energy: -64.125 Base-Backbone interact. energy: -1.317 local terms energy: -158.032748 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -6.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -255.557349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.557349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.557349 (E_RNA) where: Base-Base interactions energy: -92.978 where: short stacking energy: -68.675 Base-Backbone interact. energy: -0.636 local terms energy: -161.943116 where: bonds (distance) C4'-P energy: -52.774 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: 2.696 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: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -912.818315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.818315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.818315 (E_RNA) where: Base-Base interactions energy: -617.113 where: short stacking energy: -257.268 Base-Backbone interact. energy: -2.379 local terms energy: -293.326541 where: bonds (distance) C4'-P energy: -53.842 bonds (distance) P-C4' energy: -63.691 flat angles C4'-P-C4' energy: -65.837 flat angles P-C4'-P energy: -40.531 tors. eta vs tors. theta energy: -69.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -860.140105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.140105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.140105 (E_RNA) where: Base-Base interactions energy: -588.840 where: short stacking energy: -258.626 Base-Backbone interact. energy: -0.721 local terms energy: -270.579123 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -59.121 flat angles C4'-P-C4' energy: -55.005 flat angles P-C4'-P energy: -45.902 tors. eta vs tors. theta energy: -72.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -803.892529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.892529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.892529 (E_RNA) where: Base-Base interactions energy: -514.020 where: short stacking energy: -259.149 Base-Backbone interact. energy: -0.987 local terms energy: -288.885796 where: bonds (distance) C4'-P energy: -56.525 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -59.431 flat angles P-C4'-P energy: -46.885 tors. eta vs tors. theta energy: -77.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -756.436492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.436492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.436492 (E_RNA) where: Base-Base interactions energy: -490.533 where: short stacking energy: -219.564 Base-Backbone interact. energy: -1.340 local terms energy: -264.563377 where: bonds (distance) C4'-P energy: -55.113 bonds (distance) P-C4' energy: -55.936 flat angles C4'-P-C4' energy: -56.147 flat angles P-C4'-P energy: -40.602 tors. eta vs tors. theta energy: -56.766 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: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -614.640555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.640555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.640555 (E_RNA) where: Base-Base interactions energy: -390.643 where: short stacking energy: -188.972 Base-Backbone interact. energy: -1.053 local terms energy: -222.944678 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -42.385 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -621.761526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.761526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.761526 (E_RNA) where: Base-Base interactions energy: -383.930 where: short stacking energy: -200.971 Base-Backbone interact. energy: -0.956 local terms energy: -236.875785 where: bonds (distance) C4'-P energy: -50.438 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -54.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -487.577214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.577214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.577214 (E_RNA) where: Base-Base interactions energy: -307.558 where: short stacking energy: -134.362 Base-Backbone interact. energy: 3.280 local terms energy: -183.298696 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -7.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -281.810094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.810094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.810094 (E_RNA) where: Base-Base interactions energy: -116.107 where: short stacking energy: -63.983 Base-Backbone interact. energy: -0.321 local terms energy: -165.382517 where: bonds (distance) C4'-P energy: -37.425 bonds (distance) P-C4' energy: -57.491 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: 12.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -324.399499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.399499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.399499 (E_RNA) where: Base-Base interactions energy: -168.616 where: short stacking energy: -88.113 Base-Backbone interact. energy: 0.878 local terms energy: -156.661319 where: bonds (distance) C4'-P energy: -57.376 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: 3.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -242.424671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.424671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.424671 (E_RNA) where: Base-Base interactions energy: -108.140 where: short stacking energy: -71.781 Base-Backbone interact. energy: 3.043 local terms energy: -137.327217 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -57.736 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: 20.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -921.994165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.994165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.994165 (E_RNA) where: Base-Base interactions energy: -646.297 where: short stacking energy: -270.037 Base-Backbone interact. energy: -2.299 local terms energy: -273.397950 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -58.877 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -41.099 tors. eta vs tors. theta energy: -73.570 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: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -832.648802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.648802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.648802 (E_RNA) where: Base-Base interactions energy: -564.831 where: short stacking energy: -241.841 Base-Backbone interact. energy: -1.824 local terms energy: -265.993273 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -53.465 flat angles C4'-P-C4' energy: -60.216 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -65.856 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: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -816.421566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.421566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.421566 (E_RNA) where: Base-Base interactions energy: -533.361 where: short stacking energy: -239.509 Base-Backbone interact. energy: -1.109 local terms energy: -281.951006 where: bonds (distance) C4'-P energy: -56.446 bonds (distance) P-C4' energy: -58.877 flat angles C4'-P-C4' energy: -61.807 flat angles P-C4'-P energy: -38.562 tors. eta vs tors. theta energy: -66.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -774.730274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.730274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.730274 (E_RNA) where: Base-Base interactions energy: -510.372 where: short stacking energy: -238.158 Base-Backbone interact. energy: -1.992 local terms energy: -262.366377 where: bonds (distance) C4'-P energy: -51.036 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -57.739 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -64.919 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: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -658.559438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.559438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.559438 (E_RNA) where: Base-Base interactions energy: -416.311 where: short stacking energy: -209.001 Base-Backbone interact. energy: -0.533 local terms energy: -241.715422 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -54.347 flat angles C4'-P-C4' energy: -52.816 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -53.836 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: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -616.572203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.572203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.572203 (E_RNA) where: Base-Base interactions energy: -396.204 where: short stacking energy: -187.877 Base-Backbone interact. energy: -1.186 local terms energy: -219.182638 where: bonds (distance) C4'-P energy: -51.639 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -37.473 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: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -526.487131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.487131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.487131 (E_RNA) where: Base-Base interactions energy: -330.779 where: short stacking energy: -163.686 Base-Backbone interact. energy: -1.228 local terms energy: -194.480189 where: bonds (distance) C4'-P energy: -57.757 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -46.889 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -20.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -260.619608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.619608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.619608 (E_RNA) where: Base-Base interactions energy: -108.387 where: short stacking energy: -88.360 Base-Backbone interact. energy: -1.337 local terms energy: -150.896089 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: 10.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -290.156031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.156031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.156031 (E_RNA) where: Base-Base interactions energy: -112.643 where: short stacking energy: -108.547 Base-Backbone interact. energy: -2.312 local terms energy: -175.200330 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -9.472 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: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -229.897401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.897401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.897401 (E_RNA) where: Base-Base interactions energy: -81.986 where: short stacking energy: -56.419 Base-Backbone interact. energy: 0.986 local terms energy: -148.897323 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: 4.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -915.253845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.253845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.253845 (E_RNA) where: Base-Base interactions energy: -634.789 where: short stacking energy: -255.775 Base-Backbone interact. energy: -3.499 local terms energy: -276.965875 where: bonds (distance) C4'-P energy: -58.403 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -58.159 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -68.762 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: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -860.725307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.725307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.725307 (E_RNA) where: Base-Base interactions energy: -580.766 where: short stacking energy: -264.115 Base-Backbone interact. energy: -2.377 local terms energy: -277.582551 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -56.866 flat angles C4'-P-C4' energy: -56.639 flat angles P-C4'-P energy: -44.990 tors. eta vs tors. theta energy: -71.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -799.257917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.257917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.257917 (E_RNA) where: Base-Base interactions energy: -536.991 where: short stacking energy: -243.432 Base-Backbone interact. energy: -1.740 local terms energy: -260.526952 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -55.842 flat angles C4'-P-C4' energy: -57.263 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -61.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -769.634693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.634693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.634693 (E_RNA) where: Base-Base interactions energy: -521.545 where: short stacking energy: -244.279 Base-Backbone interact. energy: -0.182 local terms energy: -247.907587 where: bonds (distance) C4'-P energy: -56.020 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -65.915 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: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -630.194253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.194253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.194253 (E_RNA) where: Base-Base interactions energy: -387.639 where: short stacking energy: -201.554 Base-Backbone interact. energy: 0.909 local terms energy: -243.464432 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -61.076 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -621.609359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.609359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.609359 (E_RNA) where: Base-Base interactions energy: -380.145 where: short stacking energy: -165.454 Base-Backbone interact. energy: -4.529 local terms energy: -236.935091 where: bonds (distance) C4'-P energy: -55.459 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -55.189 flat angles P-C4'-P energy: -36.070 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -498.002541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.002541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.002541 (E_RNA) where: Base-Base interactions energy: -287.226 where: short stacking energy: -145.587 Base-Backbone interact. energy: 0.305 local terms energy: -211.081593 where: bonds (distance) C4'-P energy: -51.124 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -24.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -269.749542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.749542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.749542 (E_RNA) where: Base-Base interactions energy: -101.775 where: short stacking energy: -89.841 Base-Backbone interact. energy: -0.033 local terms energy: -167.941430 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -56.333 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: 13.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -280.891472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.891472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.891472 (E_RNA) where: Base-Base interactions energy: -120.550 where: short stacking energy: -94.676 Base-Backbone interact. energy: -2.172 local terms energy: -158.169996 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -55.051 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: 3.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -235.834448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.834448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.834448 (E_RNA) where: Base-Base interactions energy: -95.657 where: short stacking energy: -56.917 Base-Backbone interact. energy: -0.134 local terms energy: -140.042980 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: 14.542 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: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -901.697487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.697487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.697487 (E_RNA) where: Base-Base interactions energy: -622.508 where: short stacking energy: -267.133 Base-Backbone interact. energy: -1.007 local terms energy: -278.182275 where: bonds (distance) C4'-P energy: -54.006 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -60.894 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -69.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -833.054257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.054257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.054257 (E_RNA) where: Base-Base interactions energy: -566.500 where: short stacking energy: -265.900 Base-Backbone interact. energy: -0.278 local terms energy: -266.276364 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -57.641 flat angles P-C4'-P energy: -37.887 tors. eta vs tors. theta energy: -71.201 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: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -800.836676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.836676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.836676 (E_RNA) where: Base-Base interactions energy: -523.993 where: short stacking energy: -239.127 Base-Backbone interact. energy: -3.523 local terms energy: -273.320550 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -56.558 flat angles C4'-P-C4' energy: -62.233 flat angles P-C4'-P energy: -44.914 tors. eta vs tors. theta energy: -60.242 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: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -810.658245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.658245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.658245 (E_RNA) where: Base-Base interactions energy: -530.475 where: short stacking energy: -241.530 Base-Backbone interact. energy: -1.962 local terms energy: -278.221458 where: bonds (distance) C4'-P energy: -58.412 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -60.068 flat angles P-C4'-P energy: -41.894 tors. eta vs tors. theta energy: -69.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -631.582694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.582694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.582694 (E_RNA) where: Base-Base interactions energy: -399.541 where: short stacking energy: -202.973 Base-Backbone interact. energy: 1.582 local terms energy: -233.623070 where: bonds (distance) C4'-P energy: -52.674 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -42.714 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -602.878031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.878031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.878031 (E_RNA) where: Base-Base interactions energy: -369.638 where: short stacking energy: -174.909 Base-Backbone interact. energy: -0.199 local terms energy: -233.041531 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -56.523 flat angles C4'-P-C4' energy: -61.291 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -487.391985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.391985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.391985 (E_RNA) where: Base-Base interactions energy: -286.176 where: short stacking energy: -127.198 Base-Backbone interact. energy: -1.609 local terms energy: -199.606473 where: bonds (distance) C4'-P energy: -48.675 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -21.320 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: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -274.290329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.290329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.290329 (E_RNA) where: Base-Base interactions energy: -108.086 where: short stacking energy: -90.164 Base-Backbone interact. energy: 1.713 local terms energy: -167.917317 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -13.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -298.866356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.866356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.866356 (E_RNA) where: Base-Base interactions energy: -144.416 where: short stacking energy: -96.845 Base-Backbone interact. energy: 0.952 local terms energy: -155.402299 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -2.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -241.840097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.840097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.840097 (E_RNA) where: Base-Base interactions energy: -88.152 where: short stacking energy: -81.327 Base-Backbone interact. energy: -0.590 local terms energy: -153.098104 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: 0.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -905.491084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.491084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.491084 (E_RNA) where: Base-Base interactions energy: -624.280 where: short stacking energy: -259.380 Base-Backbone interact. energy: -1.845 local terms energy: -279.366063 where: bonds (distance) C4'-P energy: -55.922 bonds (distance) P-C4' energy: -54.628 flat angles C4'-P-C4' energy: -58.570 flat angles P-C4'-P energy: -42.496 tors. eta vs tors. theta energy: -67.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -801.147161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.147161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.147161 (E_RNA) where: Base-Base interactions energy: -533.650 where: short stacking energy: -230.430 Base-Backbone interact. energy: -0.585 local terms energy: -266.912475 where: bonds (distance) C4'-P energy: -48.671 bonds (distance) P-C4' energy: -64.635 flat angles C4'-P-C4' energy: -58.912 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -60.805 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: 97 Temperature: 1.000000 Total energy: -821.013950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.013950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.013950 (E_RNA) where: Base-Base interactions energy: -549.748 where: short stacking energy: -235.930 Base-Backbone interact. energy: -0.550 local terms energy: -270.716085 where: bonds (distance) C4'-P energy: -52.827 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -58.250 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -69.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -771.351245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.351245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.351245 (E_RNA) where: Base-Base interactions energy: -525.203 where: short stacking energy: -234.669 Base-Backbone interact. energy: -0.937 local terms energy: -245.211343 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -59.414 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -71.583 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: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -687.969369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.969369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.969369 (E_RNA) where: Base-Base interactions energy: -432.488 where: short stacking energy: -226.110 Base-Backbone interact. energy: -1.348 local terms energy: -254.133419 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -47.457 flat angles C4'-P-C4' energy: -61.046 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -68.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -595.109275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.109275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.109275 (E_RNA) where: Base-Base interactions energy: -375.884 where: short stacking energy: -162.926 Base-Backbone interact. energy: -1.583 local terms energy: -217.642869 where: bonds (distance) C4'-P energy: -58.595 bonds (distance) P-C4' energy: -49.913 flat angles C4'-P-C4' energy: -50.371 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -25.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -480.059046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.059046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.059046 (E_RNA) where: Base-Base interactions energy: -288.908 where: short stacking energy: -143.041 Base-Backbone interact. energy: 1.499 local terms energy: -192.650188 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -58.134 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -22.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -349.062117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.062117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.062117 (E_RNA) where: Base-Base interactions energy: -176.919 where: short stacking energy: -103.791 Base-Backbone interact. energy: -0.490 local terms energy: -171.653028 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -7.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -259.527023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.527023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.527023 (E_RNA) where: Base-Base interactions energy: -94.568 where: short stacking energy: -86.930 Base-Backbone interact. energy: 0.849 local terms energy: -165.807902 where: bonds (distance) C4'-P energy: -56.807 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -4.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -233.627833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.627833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.627833 (E_RNA) where: Base-Base interactions energy: -82.444 where: short stacking energy: -70.910 Base-Backbone interact. energy: -1.362 local terms energy: -149.821048 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: 3.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -908.851426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.851426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.851426 (E_RNA) where: Base-Base interactions energy: -626.235 where: short stacking energy: -256.244 Base-Backbone interact. energy: -1.055 local terms energy: -281.561574 where: bonds (distance) C4'-P energy: -53.762 bonds (distance) P-C4' energy: -55.517 flat angles C4'-P-C4' energy: -58.843 flat angles P-C4'-P energy: -41.514 tors. eta vs tors. theta energy: -71.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -822.504268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.504268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.504268 (E_RNA) where: Base-Base interactions energy: -550.583 where: short stacking energy: -244.305 Base-Backbone interact. energy: -0.704 local terms energy: -271.217157 where: bonds (distance) C4'-P energy: -48.689 bonds (distance) P-C4' energy: -56.473 flat angles C4'-P-C4' energy: -61.766 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -68.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -836.159264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.159264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.159264 (E_RNA) where: Base-Base interactions energy: -547.360 where: short stacking energy: -246.112 Base-Backbone interact. energy: -1.869 local terms energy: -286.929766 where: bonds (distance) C4'-P energy: -58.796 bonds (distance) P-C4' energy: -55.114 flat angles C4'-P-C4' energy: -62.532 flat angles P-C4'-P energy: -41.969 tors. eta vs tors. theta energy: -68.518 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: 98 Temperature: 1.050000 Total energy: -790.664796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.664796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.664796 (E_RNA) where: Base-Base interactions energy: -519.913 where: short stacking energy: -251.359 Base-Backbone interact. energy: -0.860 local terms energy: -269.890979 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -50.142 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -40.029 tors. eta vs tors. theta energy: -72.401 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: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -702.627961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.627961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.627961 (E_RNA) where: Base-Base interactions energy: -439.900 where: short stacking energy: -229.462 Base-Backbone interact. energy: -0.368 local terms energy: -262.359635 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -50.394 flat angles C4'-P-C4' energy: -61.317 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -70.391 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: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -583.665681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.665681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.665681 (E_RNA) where: Base-Base interactions energy: -365.453 where: short stacking energy: -167.431 Base-Backbone interact. energy: -0.481 local terms energy: -217.731323 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -465.660758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.660758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.660758 (E_RNA) where: Base-Base interactions energy: -279.024 where: short stacking energy: -127.804 Base-Backbone interact. energy: 0.427 local terms energy: -187.063936 where: bonds (distance) C4'-P energy: -51.132 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -46.942 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -8.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -298.472208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.472208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.472208 (E_RNA) where: Base-Base interactions energy: -118.625 where: short stacking energy: -82.342 Base-Backbone interact. energy: -1.624 local terms energy: -178.222543 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -50.595 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -13.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -252.768432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.768432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.768432 (E_RNA) where: Base-Base interactions energy: -101.178 where: short stacking energy: -85.898 Base-Backbone interact. energy: -1.530 local terms energy: -150.060372 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -53.237 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: 2.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -249.766473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.766473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.766473 (E_RNA) where: Base-Base interactions energy: -77.793 where: short stacking energy: -65.224 Base-Backbone interact. energy: 0.870 local terms energy: -172.843574 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -58.314 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: 9.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -911.453613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.453613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.453613 (E_RNA) where: Base-Base interactions energy: -634.620 where: short stacking energy: -273.610 Base-Backbone interact. energy: -1.473 local terms energy: -275.361060 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -62.866 flat angles P-C4'-P energy: -38.299 tors. eta vs tors. theta energy: -72.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -819.972325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.972325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.972325 (E_RNA) where: Base-Base interactions energy: -552.860 where: short stacking energy: -246.096 Base-Backbone interact. energy: 0.200 local terms energy: -267.311835 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -57.479 flat angles C4'-P-C4' energy: -57.230 flat angles P-C4'-P energy: -39.125 tors. eta vs tors. theta energy: -63.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -795.429569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.429569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.429569 (E_RNA) where: Base-Base interactions energy: -529.746 where: short stacking energy: -237.041 Base-Backbone interact. energy: -2.147 local terms energy: -263.536294 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -53.786 flat angles C4'-P-C4' energy: -56.916 flat angles P-C4'-P energy: -36.308 tors. eta vs tors. theta energy: -69.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -805.810819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.810819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.810819 (E_RNA) where: Base-Base interactions energy: -529.768 where: short stacking energy: -253.785 Base-Backbone interact. energy: -1.442 local terms energy: -274.601641 where: bonds (distance) C4'-P energy: -50.943 bonds (distance) P-C4' energy: -57.243 flat angles C4'-P-C4' energy: -55.617 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -82.632 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: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -678.883600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.883600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.883600 (E_RNA) where: Base-Base interactions energy: -431.265 where: short stacking energy: -228.604 Base-Backbone interact. energy: 3.638 local terms energy: -251.256866 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -53.898 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -68.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -591.509625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.509625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.509625 (E_RNA) where: Base-Base interactions energy: -383.900 where: short stacking energy: -170.244 Base-Backbone interact. energy: 0.243 local terms energy: -207.852207 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -48.372 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -480.056807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.056807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.056807 (E_RNA) where: Base-Base interactions energy: -283.450 where: short stacking energy: -154.430 Base-Backbone interact. energy: -0.293 local terms energy: -196.313659 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -52.712 flat angles C4'-P-C4' energy: -37.791 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -29.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -310.628026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.628026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.628026 (E_RNA) where: Base-Base interactions energy: -139.511 where: short stacking energy: -101.284 Base-Backbone interact. energy: -1.516 local terms energy: -169.600385 where: bonds (distance) C4'-P energy: -51.726 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -7.597 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: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -244.284280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.284280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.284280 (E_RNA) where: Base-Base interactions energy: -93.539 where: short stacking energy: -84.958 Base-Backbone interact. energy: -0.872 local terms energy: -149.873891 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: 3.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -252.311316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.311316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.311316 (E_RNA) where: Base-Base interactions energy: -104.539 where: short stacking energy: -63.768 Base-Backbone interact. energy: -1.135 local terms energy: -146.637448 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -60.518 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: 22.955 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: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -896.977613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.977613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.977613 (E_RNA) where: Base-Base interactions energy: -614.695 where: short stacking energy: -255.120 Base-Backbone interact. energy: -0.754 local terms energy: -281.528199 where: bonds (distance) C4'-P energy: -54.789 bonds (distance) P-C4' energy: -54.653 flat angles C4'-P-C4' energy: -65.081 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -68.428 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: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -837.224360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.224360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.224360 (E_RNA) where: Base-Base interactions energy: -562.435 where: short stacking energy: -229.674 Base-Backbone interact. energy: -2.145 local terms energy: -272.644022 where: bonds (distance) C4'-P energy: -50.806 bonds (distance) P-C4' energy: -58.046 flat angles C4'-P-C4' energy: -60.587 flat angles P-C4'-P energy: -38.076 tors. eta vs tors. theta energy: -65.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -817.415808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.415808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.415808 (E_RNA) where: Base-Base interactions energy: -548.142 where: short stacking energy: -232.482 Base-Backbone interact. energy: 1.471 local terms energy: -270.744895 where: bonds (distance) C4'-P energy: -53.054 bonds (distance) P-C4' energy: -62.798 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -68.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -777.495640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.495640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.495640 (E_RNA) where: Base-Base interactions energy: -507.772 where: short stacking energy: -234.444 Base-Backbone interact. energy: -2.415 local terms energy: -267.308388 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -56.017 flat angles C4'-P-C4' energy: -63.537 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -64.692 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: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -683.540663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.540663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.540663 (E_RNA) where: Base-Base interactions energy: -443.120 where: short stacking energy: -209.361 Base-Backbone interact. energy: 0.983 local terms energy: -241.404202 where: bonds (distance) C4'-P energy: -47.966 bonds (distance) P-C4' energy: -52.742 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -53.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -605.767085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.767085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.767085 (E_RNA) where: Base-Base interactions energy: -376.408 where: short stacking energy: -194.986 Base-Backbone interact. energy: -0.122 local terms energy: -229.237631 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -51.579 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -45.933 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: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -461.316843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.316843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.316843 (E_RNA) where: Base-Base interactions energy: -291.424 where: short stacking energy: -136.275 Base-Backbone interact. energy: -0.580 local terms energy: -169.312291 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -15.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -275.666998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.666998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.666998 (E_RNA) where: Base-Base interactions energy: -101.647 where: short stacking energy: -86.634 Base-Backbone interact. energy: -1.883 local terms energy: -172.136707 where: bonds (distance) C4'-P energy: -50.590 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -3.703 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: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -247.897677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.897677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.897677 (E_RNA) where: Base-Base interactions energy: -81.409 where: short stacking energy: -67.101 Base-Backbone interact. energy: -1.689 local terms energy: -164.799448 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: 1.436 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: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -244.905928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.905928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.905928 (E_RNA) where: Base-Base interactions energy: -77.580 where: short stacking energy: -53.490 Base-Backbone interact. energy: -0.737 local terms energy: -166.588321 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -53.950 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: 2.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -916.767105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.767105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.767105 (E_RNA) where: Base-Base interactions energy: -630.146 where: short stacking energy: -263.136 Base-Backbone interact. energy: -1.253 local terms energy: -285.368564 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -62.052 flat angles C4'-P-C4' energy: -62.484 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -74.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -849.100978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.100978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.100978 (E_RNA) where: Base-Base interactions energy: -561.510 where: short stacking energy: -249.460 Base-Backbone interact. energy: -1.595 local terms energy: -285.995422 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -52.037 flat angles C4'-P-C4' energy: -66.233 flat angles P-C4'-P energy: -44.484 tors. eta vs tors. theta energy: -75.770 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: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -815.191544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.191544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.191544 (E_RNA) where: Base-Base interactions energy: -534.284 where: short stacking energy: -223.246 Base-Backbone interact. energy: -2.664 local terms energy: -278.243216 where: bonds (distance) C4'-P energy: -58.391 bonds (distance) P-C4' energy: -60.769 flat angles C4'-P-C4' energy: -57.172 flat angles P-C4'-P energy: -44.794 tors. eta vs tors. theta energy: -57.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -764.539213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.539213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.539213 (E_RNA) where: Base-Base interactions energy: -508.838 where: short stacking energy: -236.941 Base-Backbone interact. energy: -2.129 local terms energy: -253.571913 where: bonds (distance) C4'-P energy: -50.343 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -70.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -624.968401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.968401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.968401 (E_RNA) where: Base-Base interactions energy: -368.945 where: short stacking energy: -171.393 Base-Backbone interact. energy: 0.121 local terms energy: -256.144984 where: bonds (distance) C4'-P energy: -60.036 bonds (distance) P-C4' energy: -56.884 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -41.952 tors. eta vs tors. theta energy: -52.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -584.005971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.005971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.005971 (E_RNA) where: Base-Base interactions energy: -354.746 where: short stacking energy: -174.389 Base-Backbone interact. energy: -0.486 local terms energy: -228.773742 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -53.262 flat angles C4'-P-C4' energy: -53.663 flat angles P-C4'-P energy: -29.510 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: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -451.036002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.036002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.036002 (E_RNA) where: Base-Base interactions energy: -273.732 where: short stacking energy: -137.458 Base-Backbone interact. energy: 4.822 local terms energy: -182.125966 where: bonds (distance) C4'-P energy: -55.713 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -20.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -268.820860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.820860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.820860 (E_RNA) where: Base-Base interactions energy: -84.319 where: short stacking energy: -78.970 Base-Backbone interact. energy: -0.716 local terms energy: -183.786147 where: bonds (distance) C4'-P energy: -49.907 bonds (distance) P-C4' energy: -58.143 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -0.648 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: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -293.639165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.639165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.639165 (E_RNA) where: Base-Base interactions energy: -148.850 where: short stacking energy: -87.051 Base-Backbone interact. energy: -1.873 local terms energy: -142.916857 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -5.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -252.724110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.724110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.724110 (E_RNA) where: Base-Base interactions energy: -86.316 where: short stacking energy: -74.621 Base-Backbone interact. energy: -1.459 local terms energy: -164.949630 where: bonds (distance) C4'-P energy: -48.582 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -10.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -911.154491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.154491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.154491 (E_RNA) where: Base-Base interactions energy: -624.818 where: short stacking energy: -267.588 Base-Backbone interact. energy: -3.493 local terms energy: -282.843260 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -63.803 flat angles P-C4'-P energy: -43.219 tors. eta vs tors. theta energy: -73.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -863.851328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.851328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.851328 (E_RNA) where: Base-Base interactions energy: -570.893 where: short stacking energy: -231.547 Base-Backbone interact. energy: -1.109 local terms energy: -291.849127 where: bonds (distance) C4'-P energy: -54.377 bonds (distance) P-C4' energy: -64.394 flat angles C4'-P-C4' energy: -58.642 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -74.923 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: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -820.778984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.778984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.778984 (E_RNA) where: Base-Base interactions energy: -549.239 where: short stacking energy: -256.108 Base-Backbone interact. energy: 0.040 local terms energy: -271.579203 where: bonds (distance) C4'-P energy: -53.539 bonds (distance) P-C4' energy: -58.505 flat angles C4'-P-C4' energy: -53.079 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -69.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -801.037502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.037502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.037502 (E_RNA) where: Base-Base interactions energy: -534.040 where: short stacking energy: -259.088 Base-Backbone interact. energy: -1.051 local terms energy: -265.947091 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -58.592 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -41.630 tors. eta vs tors. theta energy: -69.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -635.613345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.613345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.613345 (E_RNA) where: Base-Base interactions energy: -391.761 where: short stacking energy: -203.949 Base-Backbone interact. energy: 1.152 local terms energy: -245.003441 where: bonds (distance) C4'-P energy: -58.101 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -54.743 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -59.373 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: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -611.310829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.310829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.310829 (E_RNA) where: Base-Base interactions energy: -386.125 where: short stacking energy: -193.463 Base-Backbone interact. energy: -0.470 local terms energy: -224.715956 where: bonds (distance) C4'-P energy: -52.891 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -462.583857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.583857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.583857 (E_RNA) where: Base-Base interactions energy: -280.716 where: short stacking energy: -133.109 Base-Backbone interact. energy: 3.255 local terms energy: -185.123330 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -15.053 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: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -263.756788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.756788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.756788 (E_RNA) where: Base-Base interactions energy: -107.078 where: short stacking energy: -72.801 Base-Backbone interact. energy: 1.980 local terms energy: -158.658661 where: bonds (distance) C4'-P energy: -53.059 bonds (distance) P-C4' energy: -52.673 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: 12.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -299.467568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.467568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.467568 (E_RNA) where: Base-Base interactions energy: -154.810 where: short stacking energy: -107.706 Base-Backbone interact. energy: -0.705 local terms energy: -143.952093 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -3.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -275.997386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.997386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.997386 (E_RNA) where: Base-Base interactions energy: -102.749 where: short stacking energy: -80.645 Base-Backbone interact. energy: -1.494 local terms energy: -171.754617 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -1.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -924.049328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.049328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.049328 (E_RNA) where: Base-Base interactions energy: -641.161 where: short stacking energy: -261.098 Base-Backbone interact. energy: -0.451 local terms energy: -282.437365 where: bonds (distance) C4'-P energy: -53.737 bonds (distance) P-C4' energy: -57.746 flat angles C4'-P-C4' energy: -61.361 flat angles P-C4'-P energy: -38.627 tors. eta vs tors. theta energy: -70.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -870.491626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.491626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.491626 (E_RNA) where: Base-Base interactions energy: -587.714 where: short stacking energy: -249.934 Base-Backbone interact. energy: -3.128 local terms energy: -279.649539 where: bonds (distance) C4'-P energy: -60.389 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -55.524 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -76.109 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: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -812.676074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.676074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.676074 (E_RNA) where: Base-Base interactions energy: -536.491 where: short stacking energy: -240.754 Base-Backbone interact. energy: -0.252 local terms energy: -275.933671 where: bonds (distance) C4'-P energy: -59.497 bonds (distance) P-C4' energy: -53.247 flat angles C4'-P-C4' energy: -60.179 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -69.830 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: 103 Temperature: 1.050000 Total energy: -773.646326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.646326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.646326 (E_RNA) where: Base-Base interactions energy: -505.282 where: short stacking energy: -227.091 Base-Backbone interact. energy: -2.868 local terms energy: -265.496482 where: bonds (distance) C4'-P energy: -50.137 bonds (distance) P-C4' energy: -58.544 flat angles C4'-P-C4' energy: -57.476 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -67.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -626.802124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.802124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.802124 (E_RNA) where: Base-Base interactions energy: -393.559 where: short stacking energy: -184.543 Base-Backbone interact. energy: -0.511 local terms energy: -232.731364 where: bonds (distance) C4'-P energy: -55.318 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -56.936 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -627.921724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.921724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.921724 (E_RNA) where: Base-Base interactions energy: -405.283 where: short stacking energy: -183.171 Base-Backbone interact. energy: 0.004 local terms energy: -222.643288 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -51.687 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -480.218414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.218414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.218414 (E_RNA) where: Base-Base interactions energy: -278.307 where: short stacking energy: -137.635 Base-Backbone interact. energy: -0.983 local terms energy: -200.927817 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -22.568 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: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -278.049267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.049267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.049267 (E_RNA) where: Base-Base interactions energy: -94.130 where: short stacking energy: -77.911 Base-Backbone interact. energy: -1.649 local terms energy: -182.270068 where: bonds (distance) C4'-P energy: -59.460 bonds (distance) P-C4' energy: -54.662 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -7.282 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: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -284.439974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.439974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.439974 (E_RNA) where: Base-Base interactions energy: -103.910 where: short stacking energy: -76.477 Base-Backbone interact. energy: -1.760 local terms energy: -178.770048 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -57.500 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: 0.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -307.569025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.569025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.569025 (E_RNA) where: Base-Base interactions energy: -139.470 where: short stacking energy: -101.819 Base-Backbone interact. energy: -0.230 local terms energy: -167.869849 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -55.162 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -12.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -957.077727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.077727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.077727 (E_RNA) where: Base-Base interactions energy: -648.211 where: short stacking energy: -276.167 Base-Backbone interact. energy: 0.628 local terms energy: -309.495412 where: bonds (distance) C4'-P energy: -60.271 bonds (distance) P-C4' energy: -62.953 flat angles C4'-P-C4' energy: -65.026 flat angles P-C4'-P energy: -44.835 tors. eta vs tors. theta energy: -76.410 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: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -869.175684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.175684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.175684 (E_RNA) where: Base-Base interactions energy: -567.379 where: short stacking energy: -239.531 Base-Backbone interact. energy: -1.328 local terms energy: -300.468657 where: bonds (distance) C4'-P energy: -60.891 bonds (distance) P-C4' energy: -58.527 flat angles C4'-P-C4' energy: -62.514 flat angles P-C4'-P energy: -40.707 tors. eta vs tors. theta energy: -77.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -810.087946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.087946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.087946 (E_RNA) where: Base-Base interactions energy: -551.553 where: short stacking energy: -236.952 Base-Backbone interact. energy: -1.305 local terms energy: -257.229759 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -58.089 flat angles C4'-P-C4' energy: -51.775 flat angles P-C4'-P energy: -40.898 tors. eta vs tors. theta energy: -63.361 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: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -763.196171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.196171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.196171 (E_RNA) where: Base-Base interactions energy: -507.035 where: short stacking energy: -230.489 Base-Backbone interact. energy: -0.857 local terms energy: -255.303268 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -52.204 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -40.076 tors. eta vs tors. theta energy: -63.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -646.400966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.400966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.400966 (E_RNA) where: Base-Base interactions energy: -403.600 where: short stacking energy: -188.196 Base-Backbone interact. energy: 0.709 local terms energy: -243.509246 where: bonds (distance) C4'-P energy: -50.852 bonds (distance) P-C4' energy: -56.203 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -40.890 tors. eta vs tors. theta energy: -49.302 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: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -613.717466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.717466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.717466 (E_RNA) where: Base-Base interactions energy: -395.591 where: short stacking energy: -179.193 Base-Backbone interact. energy: -0.158 local terms energy: -217.967871 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -491.820682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.820682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.820682 (E_RNA) where: Base-Base interactions energy: -287.537 where: short stacking energy: -144.465 Base-Backbone interact. energy: -1.023 local terms energy: -203.260639 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -53.320 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -18.841 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: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -282.340229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.340229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.340229 (E_RNA) where: Base-Base interactions energy: -102.875 where: short stacking energy: -95.582 Base-Backbone interact. energy: -1.687 local terms energy: -177.778716 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -52.068 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -18.034 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: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -306.568256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.568256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.568256 (E_RNA) where: Base-Base interactions energy: -148.671 where: short stacking energy: -85.797 Base-Backbone interact. energy: -0.823 local terms energy: -157.074118 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -7.208 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: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -227.247995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.247995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.247995 (E_RNA) where: Base-Base interactions energy: -81.194 where: short stacking energy: -62.591 Base-Backbone interact. energy: -1.437 local terms energy: -144.617665 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: 3.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -928.004980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.004980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.004980 (E_RNA) where: Base-Base interactions energy: -639.502 where: short stacking energy: -267.535 Base-Backbone interact. energy: -2.082 local terms energy: -286.420990 where: bonds (distance) C4'-P energy: -55.449 bonds (distance) P-C4' energy: -55.904 flat angles C4'-P-C4' energy: -62.141 flat angles P-C4'-P energy: -41.074 tors. eta vs tors. theta energy: -71.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -871.514300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.514300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.514300 (E_RNA) where: Base-Base interactions energy: -601.753 where: short stacking energy: -246.621 Base-Backbone interact. energy: -1.026 local terms energy: -268.736084 where: bonds (distance) C4'-P energy: -57.277 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -55.702 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -76.175 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: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -817.883036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.883036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.883036 (E_RNA) where: Base-Base interactions energy: -543.709 where: short stacking energy: -234.309 Base-Backbone interact. energy: -1.920 local terms energy: -272.253856 where: bonds (distance) C4'-P energy: -51.585 bonds (distance) P-C4' energy: -53.649 flat angles C4'-P-C4' energy: -63.048 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -68.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -734.527700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.527700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.527700 (E_RNA) where: Base-Base interactions energy: -469.503 where: short stacking energy: -217.353 Base-Backbone interact. energy: 2.277 local terms energy: -267.301995 where: bonds (distance) C4'-P energy: -58.768 bonds (distance) P-C4' energy: -51.715 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -38.779 tors. eta vs tors. theta energy: -65.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -643.627967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.627967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.627967 (E_RNA) where: Base-Base interactions energy: -411.094 where: short stacking energy: -182.952 Base-Backbone interact. energy: -2.900 local terms energy: -229.634133 where: bonds (distance) C4'-P energy: -47.854 bonds (distance) P-C4' energy: -50.610 flat angles C4'-P-C4' energy: -47.505 flat angles P-C4'-P energy: -41.600 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -606.931485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.931485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.931485 (E_RNA) where: Base-Base interactions energy: -367.464 where: short stacking energy: -167.452 Base-Backbone interact. energy: -1.002 local terms energy: -238.465129 where: bonds (distance) C4'-P energy: -56.735 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -54.603 flat angles P-C4'-P energy: -36.594 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -494.298851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.298851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.298851 (E_RNA) where: Base-Base interactions energy: -292.694 where: short stacking energy: -141.363 Base-Backbone interact. energy: -1.682 local terms energy: -199.922090 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -59.784 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -17.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -270.056159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.056159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.056159 (E_RNA) where: Base-Base interactions energy: -120.078 where: short stacking energy: -75.454 Base-Backbone interact. energy: 3.257 local terms energy: -153.235144 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: 0.055 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: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -294.123546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.123546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.123546 (E_RNA) where: Base-Base interactions energy: -119.523 where: short stacking energy: -82.596 Base-Backbone interact. energy: -1.363 local terms energy: -173.238023 where: bonds (distance) C4'-P energy: -59.179 bonds (distance) P-C4' energy: -55.797 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -7.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -248.873136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.873136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.873136 (E_RNA) where: Base-Base interactions energy: -98.180 where: short stacking energy: -61.749 Base-Backbone interact. energy: 0.742 local terms energy: -151.434778 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: 9.426 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: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -929.820039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.820039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.820039 (E_RNA) where: Base-Base interactions energy: -653.347 where: short stacking energy: -259.159 Base-Backbone interact. energy: -1.226 local terms energy: -275.247352 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -62.569 flat angles C4'-P-C4' energy: -60.067 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -68.992 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: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -852.770411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.770411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.770411 (E_RNA) where: Base-Base interactions energy: -574.676 where: short stacking energy: -240.605 Base-Backbone interact. energy: -0.378 local terms energy: -277.716865 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -58.812 flat angles C4'-P-C4' energy: -59.582 flat angles P-C4'-P energy: -38.134 tors. eta vs tors. theta energy: -72.443 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: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -809.259879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.259879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.259879 (E_RNA) where: Base-Base interactions energy: -535.522 where: short stacking energy: -257.320 Base-Backbone interact. energy: -1.475 local terms energy: -272.263020 where: bonds (distance) C4'-P energy: -54.377 bonds (distance) P-C4' energy: -60.003 flat angles C4'-P-C4' energy: -52.999 flat angles P-C4'-P energy: -40.768 tors. eta vs tors. theta energy: -64.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -762.117035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.117035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.117035 (E_RNA) where: Base-Base interactions energy: -490.466 where: short stacking energy: -226.996 Base-Backbone interact. energy: -1.097 local terms energy: -270.553457 where: bonds (distance) C4'-P energy: -49.445 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -61.997 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -74.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -649.065443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.065443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.065443 (E_RNA) where: Base-Base interactions energy: -412.849 where: short stacking energy: -182.914 Base-Backbone interact. energy: -1.244 local terms energy: -234.972206 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -49.121 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -39.723 tors. eta vs tors. theta energy: -45.091 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: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -577.362111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.362111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.362111 (E_RNA) where: Base-Base interactions energy: -333.828 where: short stacking energy: -197.696 Base-Backbone interact. energy: -0.384 local terms energy: -243.150302 where: bonds (distance) C4'-P energy: -49.082 bonds (distance) P-C4' energy: -56.069 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -55.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -487.501707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.501707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.501707 (E_RNA) where: Base-Base interactions energy: -278.320 where: short stacking energy: -138.524 Base-Backbone interact. energy: 0.140 local terms energy: -209.321788 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -49.384 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -29.582 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: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -299.313141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.313141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.313141 (E_RNA) where: Base-Base interactions energy: -120.890 where: short stacking energy: -75.351 Base-Backbone interact. energy: -1.710 local terms energy: -176.713021 where: bonds (distance) C4'-P energy: -53.324 bonds (distance) P-C4' energy: -50.414 flat angles C4'-P-C4' energy: -45.387 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: 3.315 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: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -270.494101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.494101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.494101 (E_RNA) where: Base-Base interactions energy: -103.962 where: short stacking energy: -85.943 Base-Backbone interact. energy: -0.046 local terms energy: -166.486250 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -5.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -239.898910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.898910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.898910 (E_RNA) where: Base-Base interactions energy: -83.307 where: short stacking energy: -76.365 Base-Backbone interact. energy: 1.713 local terms energy: -158.305222 where: bonds (distance) C4'-P energy: -49.673 bonds (distance) P-C4' energy: -51.283 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -3.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -927.552447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.552447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.552447 (E_RNA) where: Base-Base interactions energy: -651.547 where: short stacking energy: -274.659 Base-Backbone interact. energy: -2.124 local terms energy: -273.881615 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -59.765 flat angles P-C4'-P energy: -40.321 tors. eta vs tors. theta energy: -75.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -844.014079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.014079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.014079 (E_RNA) where: Base-Base interactions energy: -583.393 where: short stacking energy: -249.726 Base-Backbone interact. energy: -1.375 local terms energy: -259.246470 where: bonds (distance) C4'-P energy: -50.745 bonds (distance) P-C4' energy: -56.202 flat angles C4'-P-C4' energy: -53.378 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -68.760 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: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -806.664103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.664103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.664103 (E_RNA) where: Base-Base interactions energy: -547.088 where: short stacking energy: -228.025 Base-Backbone interact. energy: 0.190 local terms energy: -259.766219 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -57.561 flat angles C4'-P-C4' energy: -56.513 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -60.149 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: 107 Temperature: 1.050000 Total energy: -758.723605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.723605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.723605 (E_RNA) where: Base-Base interactions energy: -480.188 where: short stacking energy: -216.083 Base-Backbone interact. energy: -1.486 local terms energy: -277.049747 where: bonds (distance) C4'-P energy: -51.342 bonds (distance) P-C4' energy: -62.548 flat angles C4'-P-C4' energy: -58.890 flat angles P-C4'-P energy: -42.745 tors. eta vs tors. theta energy: -61.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -616.626843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.626843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.626843 (E_RNA) where: Base-Base interactions energy: -393.146 where: short stacking energy: -191.745 Base-Backbone interact. energy: 1.684 local terms energy: -225.164960 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -592.006435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.006435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.006435 (E_RNA) where: Base-Base interactions energy: -365.905 where: short stacking energy: -184.151 Base-Backbone interact. energy: -2.246 local terms energy: -223.855302 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -53.913 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -31.629 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: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -519.196089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.196089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.196089 (E_RNA) where: Base-Base interactions energy: -311.738 where: short stacking energy: -151.291 Base-Backbone interact. energy: -0.416 local terms energy: -207.042164 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -54.005 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -25.525 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: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -291.715166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.715166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.715166 (E_RNA) where: Base-Base interactions energy: -108.808 where: short stacking energy: -96.634 Base-Backbone interact. energy: -0.304 local terms energy: -182.603510 where: bonds (distance) C4'-P energy: -53.073 bonds (distance) P-C4' energy: -52.514 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -269.092076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.092076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.092076 (E_RNA) where: Base-Base interactions energy: -106.661 where: short stacking energy: -85.318 Base-Backbone interact. energy: -0.835 local terms energy: -161.596075 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -5.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -253.477091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.477091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.477091 (E_RNA) where: Base-Base interactions energy: -105.516 where: short stacking energy: -73.570 Base-Backbone interact. energy: -1.147 local terms energy: -146.814504 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: 3.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -910.293149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.293149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.293149 (E_RNA) where: Base-Base interactions energy: -614.670 where: short stacking energy: -252.862 Base-Backbone interact. energy: -0.709 local terms energy: -294.913881 where: bonds (distance) C4'-P energy: -52.264 bonds (distance) P-C4' energy: -53.503 flat angles C4'-P-C4' energy: -65.069 flat angles P-C4'-P energy: -48.607 tors. eta vs tors. theta energy: -75.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -838.760493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.760493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.760493 (E_RNA) where: Base-Base interactions energy: -563.203 where: short stacking energy: -253.536 Base-Backbone interact. energy: -2.774 local terms energy: -272.782814 where: bonds (distance) C4'-P energy: -53.853 bonds (distance) P-C4' energy: -57.261 flat angles C4'-P-C4' energy: -60.158 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -68.939 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: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -803.810014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.810014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.810014 (E_RNA) where: Base-Base interactions energy: -553.871 where: short stacking energy: -241.470 Base-Backbone interact. energy: -2.147 local terms energy: -247.792355 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -52.212 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -69.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -761.250355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.250355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.250355 (E_RNA) where: Base-Base interactions energy: -492.069 where: short stacking energy: -227.804 Base-Backbone interact. energy: -0.596 local terms energy: -268.585383 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -57.137 flat angles C4'-P-C4' energy: -52.054 flat angles P-C4'-P energy: -47.438 tors. eta vs tors. theta energy: -61.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -621.953133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.953133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.953133 (E_RNA) where: Base-Base interactions energy: -415.774 where: short stacking energy: -177.151 Base-Backbone interact. energy: -0.849 local terms energy: -205.330219 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -574.538051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.538051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.538051 (E_RNA) where: Base-Base interactions energy: -341.504 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.457 local terms energy: -232.576974 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -57.625 flat angles C4'-P-C4' energy: -60.183 flat angles P-C4'-P energy: -38.926 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -490.884203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.884203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.884203 (E_RNA) where: Base-Base interactions energy: -272.581 where: short stacking energy: -125.123 Base-Backbone interact. energy: 2.229 local terms energy: -220.532434 where: bonds (distance) C4'-P energy: -61.452 bonds (distance) P-C4' energy: -51.597 flat angles C4'-P-C4' energy: -55.779 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -24.927 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: 108 Temperature: 1.250000 Total energy: -266.354031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.354031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.354031 (E_RNA) where: Base-Base interactions energy: -103.623 where: short stacking energy: -101.700 Base-Backbone interact. energy: -0.432 local terms energy: -162.299162 where: bonds (distance) C4'-P energy: -49.383 bonds (distance) P-C4' energy: -39.463 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -2.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -249.754421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.754421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.754421 (E_RNA) where: Base-Base interactions energy: -91.390 where: short stacking energy: -76.503 Base-Backbone interact. energy: -0.185 local terms energy: -158.180154 where: bonds (distance) C4'-P energy: -40.542 bonds (distance) P-C4' energy: -55.192 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: 8.259 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: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -230.917277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.917277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.917277 (E_RNA) where: Base-Base interactions energy: -83.882 where: short stacking energy: -69.037 Base-Backbone interact. energy: -0.143 local terms energy: -146.892404 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -5.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -922.307102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.307102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.307102 (E_RNA) where: Base-Base interactions energy: -632.392 where: short stacking energy: -260.145 Base-Backbone interact. energy: -1.452 local terms energy: -288.462841 where: bonds (distance) C4'-P energy: -52.778 bonds (distance) P-C4' energy: -60.443 flat angles C4'-P-C4' energy: -61.467 flat angles P-C4'-P energy: -40.975 tors. eta vs tors. theta energy: -72.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -856.773893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.773893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.773893 (E_RNA) where: Base-Base interactions energy: -575.267 where: short stacking energy: -252.667 Base-Backbone interact. energy: -0.364 local terms energy: -281.142318 where: bonds (distance) C4'-P energy: -47.378 bonds (distance) P-C4' energy: -59.547 flat angles C4'-P-C4' energy: -63.101 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -77.953 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: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -824.335882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.335882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.335882 (E_RNA) where: Base-Base interactions energy: -553.320 where: short stacking energy: -257.201 Base-Backbone interact. energy: -3.482 local terms energy: -267.533777 where: bonds (distance) C4'-P energy: -49.160 bonds (distance) P-C4' energy: -55.927 flat angles C4'-P-C4' energy: -61.960 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -70.331 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: 109 Temperature: 1.050000 Total energy: -754.420220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.420220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.420220 (E_RNA) where: Base-Base interactions energy: -498.628 where: short stacking energy: -237.734 Base-Backbone interact. energy: 0.237 local terms energy: -256.030126 where: bonds (distance) C4'-P energy: -54.315 bonds (distance) P-C4' energy: -54.877 flat angles C4'-P-C4' energy: -59.204 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -58.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -631.748437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.748437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.748437 (E_RNA) where: Base-Base interactions energy: -394.184 where: short stacking energy: -181.625 Base-Backbone interact. energy: -0.089 local terms energy: -237.476010 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -61.742 flat angles C4'-P-C4' energy: -53.565 flat angles P-C4'-P energy: -42.066 tors. eta vs tors. theta energy: -38.357 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: 109 Temperature: 1.150000 Total energy: -576.293464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.293464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.293464 (E_RNA) where: Base-Base interactions energy: -335.154 where: short stacking energy: -173.191 Base-Backbone interact. energy: -1.199 local terms energy: -239.940300 where: bonds (distance) C4'-P energy: -51.636 bonds (distance) P-C4' energy: -52.038 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -42.362 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -507.065165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.065165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.065165 (E_RNA) where: Base-Base interactions energy: -317.502 where: short stacking energy: -149.220 Base-Backbone interact. energy: -0.316 local terms energy: -189.246542 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -29.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -269.251088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.251088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.251088 (E_RNA) where: Base-Base interactions energy: -90.980 where: short stacking energy: -81.945 Base-Backbone interact. energy: -1.393 local terms energy: -176.878182 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -51.803 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -1.663 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: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -263.265083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.265083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.265083 (E_RNA) where: Base-Base interactions energy: -120.046 where: short stacking energy: -84.925 Base-Backbone interact. energy: 0.207 local terms energy: -143.426124 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: 10.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -226.218335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.218335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.218335 (E_RNA) where: Base-Base interactions energy: -79.093 where: short stacking energy: -56.904 Base-Backbone interact. energy: 1.984 local terms energy: -149.109420 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: 10.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -935.251360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.251360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.251360 (E_RNA) where: Base-Base interactions energy: -647.506 where: short stacking energy: -275.649 Base-Backbone interact. energy: 0.850 local terms energy: -288.595563 where: bonds (distance) C4'-P energy: -52.576 bonds (distance) P-C4' energy: -56.054 flat angles C4'-P-C4' energy: -59.988 flat angles P-C4'-P energy: -43.663 tors. eta vs tors. theta energy: -76.314 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: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -868.891183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.891183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.891183 (E_RNA) where: Base-Base interactions energy: -584.443 where: short stacking energy: -261.283 Base-Backbone interact. energy: -0.775 local terms energy: -283.673281 where: bonds (distance) C4'-P energy: -52.654 bonds (distance) P-C4' energy: -53.933 flat angles C4'-P-C4' energy: -60.074 flat angles P-C4'-P energy: -41.538 tors. eta vs tors. theta energy: -75.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -833.919666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.919666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.919666 (E_RNA) where: Base-Base interactions energy: -561.602 where: short stacking energy: -238.289 Base-Backbone interact. energy: -1.717 local terms energy: -270.600088 where: bonds (distance) C4'-P energy: -52.345 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -43.722 tors. eta vs tors. theta energy: -65.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -754.225545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.225545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.225545 (E_RNA) where: Base-Base interactions energy: -497.168 where: short stacking energy: -220.941 Base-Backbone interact. energy: 0.950 local terms energy: -258.006977 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -54.906 flat angles C4'-P-C4' energy: -62.173 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -59.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -655.452057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.452057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.452057 (E_RNA) where: Base-Base interactions energy: -414.842 where: short stacking energy: -219.647 Base-Backbone interact. energy: -1.564 local terms energy: -239.045914 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -55.033 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -68.497 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: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -611.536999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.536999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.536999 (E_RNA) where: Base-Base interactions energy: -400.679 where: short stacking energy: -179.443 Base-Backbone interact. energy: -1.837 local terms energy: -209.020794 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -57.641 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -524.955345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.955345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.955345 (E_RNA) where: Base-Base interactions energy: -320.733 where: short stacking energy: -159.330 Base-Backbone interact. energy: -1.060 local terms energy: -203.161787 where: bonds (distance) C4'-P energy: -52.699 bonds (distance) P-C4' energy: -54.402 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -23.849 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: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -273.594946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.594946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.594946 (E_RNA) where: Base-Base interactions energy: -126.785 where: short stacking energy: -86.808 Base-Backbone interact. energy: 0.661 local terms energy: -147.470255 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -56.596 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -10.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -247.139100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.139100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.139100 (E_RNA) where: Base-Base interactions energy: -87.372 where: short stacking energy: -79.599 Base-Backbone interact. energy: -1.457 local terms energy: -158.310148 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: 13.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -260.498527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.498527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.498527 (E_RNA) where: Base-Base interactions energy: -107.747 where: short stacking energy: -101.555 Base-Backbone interact. energy: 1.291 local terms energy: -154.042618 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -11.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -918.547668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.547668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.547668 (E_RNA) where: Base-Base interactions energy: -635.628 where: short stacking energy: -265.768 Base-Backbone interact. energy: 0.258 local terms energy: -283.178266 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -58.933 flat angles C4'-P-C4' energy: -59.617 flat angles P-C4'-P energy: -43.108 tors. eta vs tors. theta energy: -74.223 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: 111 Temperature: 0.950000 Total energy: -863.063817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.063817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.063817 (E_RNA) where: Base-Base interactions energy: -579.185 where: short stacking energy: -248.986 Base-Backbone interact. energy: -1.014 local terms energy: -282.865141 where: bonds (distance) C4'-P energy: -51.192 bonds (distance) P-C4' energy: -59.603 flat angles C4'-P-C4' energy: -60.525 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -70.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -821.755962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.755962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.755962 (E_RNA) where: Base-Base interactions energy: -560.878 where: short stacking energy: -256.605 Base-Backbone interact. energy: -2.659 local terms energy: -258.218509 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -58.019 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -39.567 tors. eta vs tors. theta energy: -61.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -777.530737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.530737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.530737 (E_RNA) where: Base-Base interactions energy: -498.189 where: short stacking energy: -239.049 Base-Backbone interact. energy: -0.976 local terms energy: -278.365746 where: bonds (distance) C4'-P energy: -59.885 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -58.024 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -74.006 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: 111 Temperature: 1.100000 Total energy: -651.646812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.646812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.646812 (E_RNA) where: Base-Base interactions energy: -405.956 where: short stacking energy: -198.716 Base-Backbone interact. energy: 0.108 local terms energy: -245.798655 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -61.414 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -54.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -608.441589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.441589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.441589 (E_RNA) where: Base-Base interactions energy: -376.156 where: short stacking energy: -160.246 Base-Backbone interact. energy: 0.233 local terms energy: -232.518329 where: bonds (distance) C4'-P energy: -52.660 bonds (distance) P-C4' energy: -51.910 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -505.694334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.694334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.694334 (E_RNA) where: Base-Base interactions energy: -298.798 where: short stacking energy: -153.173 Base-Backbone interact. energy: 2.116 local terms energy: -209.011600 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -54.226 flat angles C4'-P-C4' energy: -50.485 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -302.082887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.082887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.082887 (E_RNA) where: Base-Base interactions energy: -143.933 where: short stacking energy: -103.942 Base-Backbone interact. energy: -0.575 local terms energy: -157.574777 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: 3.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -258.997258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.997258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.997258 (E_RNA) where: Base-Base interactions energy: -91.847 where: short stacking energy: -86.617 Base-Backbone interact. energy: 0.333 local terms energy: -167.483495 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -55.456 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -10.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -246.969731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.969731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.969731 (E_RNA) where: Base-Base interactions energy: -96.695 where: short stacking energy: -77.648 Base-Backbone interact. energy: -0.889 local terms energy: -149.386538 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: 3.378 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: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -920.060976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.060976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.060976 (E_RNA) where: Base-Base interactions energy: -629.410 where: short stacking energy: -265.924 Base-Backbone interact. energy: 1.841 local terms energy: -292.491751 where: bonds (distance) C4'-P energy: -54.921 bonds (distance) P-C4' energy: -56.508 flat angles C4'-P-C4' energy: -64.283 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -80.446 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: 112 Temperature: 0.950000 Total energy: -848.105281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.105281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.105281 (E_RNA) where: Base-Base interactions energy: -568.078 where: short stacking energy: -241.944 Base-Backbone interact. energy: -0.329 local terms energy: -279.697531 where: bonds (distance) C4'-P energy: -49.795 bonds (distance) P-C4' energy: -58.112 flat angles C4'-P-C4' energy: -54.367 flat angles P-C4'-P energy: -43.904 tors. eta vs tors. theta energy: -73.521 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: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -846.706868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.706868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.706868 (E_RNA) where: Base-Base interactions energy: -561.866 where: short stacking energy: -264.658 Base-Backbone interact. energy: -1.412 local terms energy: -283.428446 where: bonds (distance) C4'-P energy: -48.962 bonds (distance) P-C4' energy: -60.344 flat angles C4'-P-C4' energy: -58.074 flat angles P-C4'-P energy: -44.897 tors. eta vs tors. theta energy: -71.151 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: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -749.428815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.428815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.428815 (E_RNA) where: Base-Base interactions energy: -490.502 where: short stacking energy: -230.020 Base-Backbone interact. energy: 0.025 local terms energy: -258.951485 where: bonds (distance) C4'-P energy: -47.378 bonds (distance) P-C4' energy: -55.965 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -39.100 tors. eta vs tors. theta energy: -69.344 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: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -634.399997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.399997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.399997 (E_RNA) where: Base-Base interactions energy: -399.451 where: short stacking energy: -190.786 Base-Backbone interact. energy: -0.836 local terms energy: -234.112488 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -51.523 flat angles C4'-P-C4' energy: -54.150 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -638.352796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.352796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.352796 (E_RNA) where: Base-Base interactions energy: -398.194 where: short stacking energy: -194.155 Base-Backbone interact. energy: -0.425 local terms energy: -239.733988 where: bonds (distance) C4'-P energy: -52.331 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -63.656 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -505.658807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.658807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.658807 (E_RNA) where: Base-Base interactions energy: -294.113 where: short stacking energy: -144.013 Base-Backbone interact. energy: -0.942 local terms energy: -210.604061 where: bonds (distance) C4'-P energy: -54.338 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -277.020757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.020757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.020757 (E_RNA) where: Base-Base interactions energy: -119.486 where: short stacking energy: -78.779 Base-Backbone interact. energy: 0.723 local terms energy: -158.257837 where: bonds (distance) C4'-P energy: -53.527 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: 5.447 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: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -257.781232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.781232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.781232 (E_RNA) where: Base-Base interactions energy: -103.781 where: short stacking energy: -68.508 Base-Backbone interact. energy: -1.053 local terms energy: -152.947114 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -52.732 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -1.236 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: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -263.925024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.925024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.925024 (E_RNA) where: Base-Base interactions energy: -118.464 where: short stacking energy: -70.620 Base-Backbone interact. energy: -1.117 local terms energy: -144.344323 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: 13.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -916.980258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.980258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.980258 (E_RNA) where: Base-Base interactions energy: -633.835 where: short stacking energy: -260.882 Base-Backbone interact. energy: -0.919 local terms energy: -282.226225 where: bonds (distance) C4'-P energy: -51.000 bonds (distance) P-C4' energy: -54.172 flat angles C4'-P-C4' energy: -59.958 flat angles P-C4'-P energy: -42.099 tors. eta vs tors. theta energy: -74.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -850.789820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.789820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.789820 (E_RNA) where: Base-Base interactions energy: -571.304 where: short stacking energy: -265.567 Base-Backbone interact. energy: -0.079 local terms energy: -279.407434 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -55.806 flat angles C4'-P-C4' energy: -50.926 flat angles P-C4'-P energy: -42.470 tors. eta vs tors. theta energy: -81.722 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: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -819.016281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.016281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.016281 (E_RNA) where: Base-Base interactions energy: -560.334 where: short stacking energy: -253.522 Base-Backbone interact. energy: -0.328 local terms energy: -258.354665 where: bonds (distance) C4'-P energy: -50.835 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -54.990 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -68.533 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: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -790.596039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.596039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.596039 (E_RNA) where: Base-Base interactions energy: -522.808 where: short stacking energy: -249.237 Base-Backbone interact. energy: -1.599 local terms energy: -266.189164 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -51.443 flat angles C4'-P-C4' energy: -60.205 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -71.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -630.366281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.366281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.366281 (E_RNA) where: Base-Base interactions energy: -394.948 where: short stacking energy: -193.027 Base-Backbone interact. energy: -0.887 local terms energy: -234.530797 where: bonds (distance) C4'-P energy: -49.508 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -54.449 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -47.578 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: 113 Temperature: 1.150000 Total energy: -629.140556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.140556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.140556 (E_RNA) where: Base-Base interactions energy: -391.113 where: short stacking energy: -209.709 Base-Backbone interact. energy: -0.184 local terms energy: -237.844412 where: bonds (distance) C4'-P energy: -54.155 bonds (distance) P-C4' energy: -48.556 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -57.096 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: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -490.020047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.020047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.020047 (E_RNA) where: Base-Base interactions energy: -307.654 where: short stacking energy: -144.668 Base-Backbone interact. energy: -2.049 local terms energy: -180.317616 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -277.744576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.744576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.744576 (E_RNA) where: Base-Base interactions energy: -104.231 where: short stacking energy: -74.500 Base-Backbone interact. energy: 1.078 local terms energy: -174.591093 where: bonds (distance) C4'-P energy: -55.066 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: 3.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -262.077577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.077577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.077577 (E_RNA) where: Base-Base interactions energy: -98.554 where: short stacking energy: -81.740 Base-Backbone interact. energy: 1.329 local terms energy: -164.852394 where: bonds (distance) C4'-P energy: -49.560 bonds (distance) P-C4' energy: -58.459 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -261.148106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.148106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.148106 (E_RNA) where: Base-Base interactions energy: -100.830 where: short stacking energy: -81.602 Base-Backbone interact. energy: 0.762 local terms energy: -161.079705 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -3.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -934.902580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.902580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.902580 (E_RNA) where: Base-Base interactions energy: -642.107 where: short stacking energy: -269.513 Base-Backbone interact. energy: -2.884 local terms energy: -289.911726 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -52.444 flat angles C4'-P-C4' energy: -66.598 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -80.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -867.575959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.575959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.575959 (E_RNA) where: Base-Base interactions energy: -577.942 where: short stacking energy: -258.252 Base-Backbone interact. energy: 1.842 local terms energy: -291.476622 where: bonds (distance) C4'-P energy: -55.701 bonds (distance) P-C4' energy: -56.556 flat angles C4'-P-C4' energy: -64.929 flat angles P-C4'-P energy: -43.613 tors. eta vs tors. theta energy: -70.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -834.164850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.164850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.164850 (E_RNA) where: Base-Base interactions energy: -535.505 where: short stacking energy: -246.504 Base-Backbone interact. energy: -2.966 local terms energy: -295.693689 where: bonds (distance) C4'-P energy: -54.950 bonds (distance) P-C4' energy: -58.239 flat angles C4'-P-C4' energy: -61.023 flat angles P-C4'-P energy: -41.298 tors. eta vs tors. theta energy: -80.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -757.581930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.581930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.581930 (E_RNA) where: Base-Base interactions energy: -498.395 where: short stacking energy: -227.184 Base-Backbone interact. energy: -0.113 local terms energy: -259.073626 where: bonds (distance) C4'-P energy: -51.887 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -56.302 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -72.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -630.216852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.216852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.216852 (E_RNA) where: Base-Base interactions energy: -382.043 where: short stacking energy: -194.553 Base-Backbone interact. energy: -0.646 local terms energy: -247.527064 where: bonds (distance) C4'-P energy: -58.429 bonds (distance) P-C4' energy: -55.806 flat angles C4'-P-C4' energy: -57.168 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -615.702472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.702472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.702472 (E_RNA) where: Base-Base interactions energy: -399.661 where: short stacking energy: -206.755 Base-Backbone interact. energy: -0.983 local terms energy: -215.058095 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -42.305 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: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -498.238887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.238887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.238887 (E_RNA) where: Base-Base interactions energy: -291.946 where: short stacking energy: -149.747 Base-Backbone interact. energy: 0.813 local terms energy: -207.105989 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -55.447 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -25.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -364.034472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.034472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.034472 (E_RNA) where: Base-Base interactions energy: -179.756 where: short stacking energy: -97.625 Base-Backbone interact. energy: -1.404 local terms energy: -182.874326 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -52.533 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -4.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -246.417799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.417799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.417799 (E_RNA) where: Base-Base interactions energy: -98.939 where: short stacking energy: -74.307 Base-Backbone interact. energy: 1.069 local terms energy: -148.547805 where: bonds (distance) C4'-P energy: -48.943 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: 4.597 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: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -233.968243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.968243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.968243 (E_RNA) where: Base-Base interactions energy: -71.373 where: short stacking energy: -71.720 Base-Backbone interact. energy: -0.388 local terms energy: -162.207629 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -39.961 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: 7.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -913.351290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.351290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.351290 (E_RNA) where: Base-Base interactions energy: -629.341 where: short stacking energy: -268.639 Base-Backbone interact. energy: -2.233 local terms energy: -281.777077 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -62.503 flat angles P-C4'-P energy: -41.526 tors. eta vs tors. theta energy: -78.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -850.505438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.505438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.505438 (E_RNA) where: Base-Base interactions energy: -559.001 where: short stacking energy: -251.573 Base-Backbone interact. energy: -3.605 local terms energy: -287.899389 where: bonds (distance) C4'-P energy: -57.860 bonds (distance) P-C4' energy: -61.055 flat angles C4'-P-C4' energy: -57.439 flat angles P-C4'-P energy: -42.251 tors. eta vs tors. theta energy: -69.294 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: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -818.345008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.345008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.345008 (E_RNA) where: Base-Base interactions energy: -554.117 where: short stacking energy: -247.839 Base-Backbone interact. energy: -1.790 local terms energy: -262.437979 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -52.813 flat angles C4'-P-C4' energy: -55.565 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -73.323 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: 115 Temperature: 1.050000 Total energy: -768.757757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.757757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.757757 (E_RNA) where: Base-Base interactions energy: -495.207 where: short stacking energy: -239.093 Base-Backbone interact. energy: -1.303 local terms energy: -272.247603 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -58.938 flat angles C4'-P-C4' energy: -59.169 flat angles P-C4'-P energy: -45.371 tors. eta vs tors. theta energy: -68.024 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: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -603.093752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.093752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.093752 (E_RNA) where: Base-Base interactions energy: -385.395 where: short stacking energy: -200.427 Base-Backbone interact. energy: -0.962 local terms energy: -216.736800 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -54.113 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -597.604141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.604141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.604141 (E_RNA) where: Base-Base interactions energy: -378.111 where: short stacking energy: -173.846 Base-Backbone interact. energy: -0.394 local terms energy: -219.099180 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -56.908 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -481.260952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.260952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.260952 (E_RNA) where: Base-Base interactions energy: -294.759 where: short stacking energy: -134.114 Base-Backbone interact. energy: -1.753 local terms energy: -184.749705 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -59.737 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -11.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -442.195531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.195531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.195531 (E_RNA) where: Base-Base interactions energy: -255.999 where: short stacking energy: -131.066 Base-Backbone interact. energy: -0.447 local terms energy: -185.748675 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -53.346 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -17.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -252.298358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.298358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.298358 (E_RNA) where: Base-Base interactions energy: -94.793 where: short stacking energy: -80.601 Base-Backbone interact. energy: 0.039 local terms energy: -157.544898 where: bonds (distance) C4'-P energy: -51.422 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: 0.687 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: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -231.607828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.607828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.607828 (E_RNA) where: Base-Base interactions energy: -66.071 where: short stacking energy: -63.840 Base-Backbone interact. energy: -0.179 local terms energy: -165.357040 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -43.745 tors. eta vs tors. theta energy: 7.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -923.034941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.034941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.034941 (E_RNA) where: Base-Base interactions energy: -627.973 where: short stacking energy: -276.557 Base-Backbone interact. energy: -0.627 local terms energy: -294.435001 where: bonds (distance) C4'-P energy: -59.632 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -61.892 flat angles P-C4'-P energy: -40.936 tors. eta vs tors. theta energy: -79.595 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: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -864.022339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.022339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.022339 (E_RNA) where: Base-Base interactions energy: -586.700 where: short stacking energy: -273.549 Base-Backbone interact. energy: -3.655 local terms energy: -273.667384 where: bonds (distance) C4'-P energy: -50.268 bonds (distance) P-C4' energy: -55.191 flat angles C4'-P-C4' energy: -60.301 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -74.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -774.420862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.420862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.420862 (E_RNA) where: Base-Base interactions energy: -498.639 where: short stacking energy: -227.388 Base-Backbone interact. energy: 1.064 local terms energy: -276.845228 where: bonds (distance) C4'-P energy: -53.842 bonds (distance) P-C4' energy: -54.607 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -41.097 tors. eta vs tors. theta energy: -70.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -788.659399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.659399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.659399 (E_RNA) where: Base-Base interactions energy: -525.869 where: short stacking energy: -229.398 Base-Backbone interact. energy: -1.904 local terms energy: -260.885990 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -58.790 flat angles C4'-P-C4' energy: -56.794 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -57.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -630.560909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.560909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.560909 (E_RNA) where: Base-Base interactions energy: -394.672 where: short stacking energy: -217.202 Base-Backbone interact. energy: -0.036 local terms energy: -235.853204 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -58.102 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -57.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -575.060861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.060861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.060861 (E_RNA) where: Base-Base interactions energy: -367.878 where: short stacking energy: -168.087 Base-Backbone interact. energy: -1.904 local terms energy: -205.278978 where: bonds (distance) C4'-P energy: -51.066 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -37.206 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: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -503.910472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.910472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.910472 (E_RNA) where: Base-Base interactions energy: -280.755 where: short stacking energy: -134.021 Base-Backbone interact. energy: -1.773 local terms energy: -221.382482 where: bonds (distance) C4'-P energy: -54.180 bonds (distance) P-C4' energy: -58.099 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -36.518 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: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -487.652135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.652135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.652135 (E_RNA) where: Base-Base interactions energy: -275.248 where: short stacking energy: -136.963 Base-Backbone interact. energy: -2.811 local terms energy: -209.593742 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -27.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -261.773337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.773337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.773337 (E_RNA) where: Base-Base interactions energy: -90.542 where: short stacking energy: -75.566 Base-Backbone interact. energy: -2.128 local terms energy: -169.103235 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -3.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -235.065401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.065401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.065401 (E_RNA) where: Base-Base interactions energy: -66.510 where: short stacking energy: -66.010 Base-Backbone interact. energy: -1.145 local terms energy: -167.410116 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -52.235 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: 5.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -929.773624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.773624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.773624 (E_RNA) where: Base-Base interactions energy: -640.152 where: short stacking energy: -269.838 Base-Backbone interact. energy: 0.190 local terms energy: -289.811433 where: bonds (distance) C4'-P energy: -50.194 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -61.255 flat angles P-C4'-P energy: -51.263 tors. eta vs tors. theta energy: -78.405 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: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -906.435790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.435790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.435790 (E_RNA) where: Base-Base interactions energy: -590.554 where: short stacking energy: -271.004 Base-Backbone interact. energy: -1.973 local terms energy: -313.908532 where: bonds (distance) C4'-P energy: -57.636 bonds (distance) P-C4' energy: -65.183 flat angles C4'-P-C4' energy: -61.992 flat angles P-C4'-P energy: -46.450 tors. eta vs tors. theta energy: -82.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -799.034999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.034999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.034999 (E_RNA) where: Base-Base interactions energy: -526.586 where: short stacking energy: -245.410 Base-Backbone interact. energy: -0.696 local terms energy: -271.752660 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -59.387 flat angles C4'-P-C4' energy: -57.381 flat angles P-C4'-P energy: -38.369 tors. eta vs tors. theta energy: -68.735 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: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -782.252224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.252224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.252224 (E_RNA) where: Base-Base interactions energy: -519.767 where: short stacking energy: -215.737 Base-Backbone interact. energy: 0.482 local terms energy: -262.967197 where: bonds (distance) C4'-P energy: -52.932 bonds (distance) P-C4' energy: -61.134 flat angles C4'-P-C4' energy: -50.107 flat angles P-C4'-P energy: -38.733 tors. eta vs tors. theta energy: -60.061 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: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -639.513053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.513053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.513053 (E_RNA) where: Base-Base interactions energy: -411.264 where: short stacking energy: -213.186 Base-Backbone interact. energy: -0.239 local terms energy: -228.010739 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -56.627 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -55.138 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: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -556.155003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.155003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.155003 (E_RNA) where: Base-Base interactions energy: -360.863 where: short stacking energy: -157.166 Base-Backbone interact. energy: -0.464 local terms energy: -194.828205 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -50.567 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -33.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -469.460021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.460021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.460021 (E_RNA) where: Base-Base interactions energy: -257.473 where: short stacking energy: -151.210 Base-Backbone interact. energy: 1.463 local terms energy: -213.449628 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -65.955 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -39.580 tors. eta vs tors. theta energy: -25.193 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: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -434.103491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.103491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.103491 (E_RNA) where: Base-Base interactions energy: -252.279 where: short stacking energy: -124.170 Base-Backbone interact. energy: -0.665 local terms energy: -181.159349 where: bonds (distance) C4'-P energy: -54.232 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -21.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -243.714769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.714769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.714769 (E_RNA) where: Base-Base interactions energy: -84.767 where: short stacking energy: -58.988 Base-Backbone interact. energy: -0.586 local terms energy: -158.361678 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: 1.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -227.558265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.558265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.558265 (E_RNA) where: Base-Base interactions energy: -66.981 where: short stacking energy: -64.915 Base-Backbone interact. energy: -1.253 local terms energy: -159.323498 where: bonds (distance) C4'-P energy: -58.325 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: 5.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -890.174759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.174759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.174759 (E_RNA) where: Base-Base interactions energy: -594.833 where: short stacking energy: -252.853 Base-Backbone interact. energy: -2.462 local terms energy: -292.879616 where: bonds (distance) C4'-P energy: -56.730 bonds (distance) P-C4' energy: -54.399 flat angles C4'-P-C4' energy: -61.184 flat angles P-C4'-P energy: -40.744 tors. eta vs tors. theta energy: -79.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -912.778344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.778344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.778344 (E_RNA) where: Base-Base interactions energy: -605.106 where: short stacking energy: -263.765 Base-Backbone interact. energy: -0.945 local terms energy: -306.727578 where: bonds (distance) C4'-P energy: -55.851 bonds (distance) P-C4' energy: -57.229 flat angles C4'-P-C4' energy: -61.911 flat angles P-C4'-P energy: -52.353 tors. eta vs tors. theta energy: -79.384 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: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -826.685638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.685638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.685638 (E_RNA) where: Base-Base interactions energy: -554.189 where: short stacking energy: -226.133 Base-Backbone interact. energy: -1.977 local terms energy: -270.519983 where: bonds (distance) C4'-P energy: -49.423 bonds (distance) P-C4' energy: -54.725 flat angles C4'-P-C4' energy: -60.610 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -73.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -784.608467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.608467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.608467 (E_RNA) where: Base-Base interactions energy: -529.151 where: short stacking energy: -245.148 Base-Backbone interact. energy: -0.413 local terms energy: -255.044597 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -59.592 flat angles C4'-P-C4' energy: -51.989 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -65.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -619.452982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.452982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.452982 (E_RNA) where: Base-Base interactions energy: -375.283 where: short stacking energy: -170.960 Base-Backbone interact. energy: -1.616 local terms energy: -242.553531 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -54.442 flat angles C4'-P-C4' energy: -54.505 flat angles P-C4'-P energy: -43.913 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: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -577.358325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.358325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.358325 (E_RNA) where: Base-Base interactions energy: -350.007 where: short stacking energy: -176.064 Base-Backbone interact. energy: -1.251 local terms energy: -226.100275 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -54.151 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -498.820334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.820334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.820334 (E_RNA) where: Base-Base interactions energy: -291.100 where: short stacking energy: -164.703 Base-Backbone interact. energy: -1.204 local terms energy: -206.515563 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -37.412 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -411.688898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.688898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.688898 (E_RNA) where: Base-Base interactions energy: -226.178 where: short stacking energy: -129.646 Base-Backbone interact. energy: -1.209 local terms energy: -184.300933 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -53.307 flat angles C4'-P-C4' energy: -48.553 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -13.879 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: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -251.266699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.266699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.266699 (E_RNA) where: Base-Base interactions energy: -102.586 where: short stacking energy: -88.353 Base-Backbone interact. energy: 2.327 local terms energy: -151.007164 where: bonds (distance) C4'-P energy: -47.108 bonds (distance) P-C4' energy: -52.932 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: 12.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -226.101625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.101625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.101625 (E_RNA) where: Base-Base interactions energy: -75.584 where: short stacking energy: -65.414 Base-Backbone interact. energy: 6.690 local terms energy: -157.208001 where: bonds (distance) C4'-P energy: -49.116 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: 18.959 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: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -907.067408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.067408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.067408 (E_RNA) where: Base-Base interactions energy: -604.248 where: short stacking energy: -278.914 Base-Backbone interact. energy: -2.647 local terms energy: -300.171991 where: bonds (distance) C4'-P energy: -56.281 bonds (distance) P-C4' energy: -60.622 flat angles C4'-P-C4' energy: -62.266 flat angles P-C4'-P energy: -40.937 tors. eta vs tors. theta energy: -80.066 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: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -910.183371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.183371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.183371 (E_RNA) where: Base-Base interactions energy: -630.621 where: short stacking energy: -262.436 Base-Backbone interact. energy: 0.206 local terms energy: -279.768455 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -60.516 flat angles C4'-P-C4' energy: -62.659 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -69.957 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: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -832.251381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.251381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.251381 (E_RNA) where: Base-Base interactions energy: -557.041 where: short stacking energy: -253.770 Base-Backbone interact. energy: -1.501 local terms energy: -273.708864 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -58.297 flat angles C4'-P-C4' energy: -60.365 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -81.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -767.028389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.028389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.028389 (E_RNA) where: Base-Base interactions energy: -505.944 where: short stacking energy: -226.894 Base-Backbone interact. energy: -1.429 local terms energy: -259.655617 where: bonds (distance) C4'-P energy: -50.496 bonds (distance) P-C4' energy: -53.988 flat angles C4'-P-C4' energy: -59.799 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -63.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -603.902860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.902860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.902860 (E_RNA) where: Base-Base interactions energy: -354.385 where: short stacking energy: -183.398 Base-Backbone interact. energy: -1.234 local terms energy: -248.284396 where: bonds (distance) C4'-P energy: -49.471 bonds (distance) P-C4' energy: -52.813 flat angles C4'-P-C4' energy: -58.865 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -55.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -586.172025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.172025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.172025 (E_RNA) where: Base-Base interactions energy: -357.517 where: short stacking energy: -189.534 Base-Backbone interact. energy: -1.295 local terms energy: -227.360479 where: bonds (distance) C4'-P energy: -51.517 bonds (distance) P-C4' energy: -54.411 flat angles C4'-P-C4' energy: -52.371 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -539.865678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.865678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.865678 (E_RNA) where: Base-Base interactions energy: -316.244 where: short stacking energy: -173.444 Base-Backbone interact. energy: 0.734 local terms energy: -224.354955 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -51.491 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: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -393.372123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.372123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.372123 (E_RNA) where: Base-Base interactions energy: -214.594 where: short stacking energy: -109.624 Base-Backbone interact. energy: -1.167 local terms energy: -177.611659 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -12.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -244.770858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.770858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.770858 (E_RNA) where: Base-Base interactions energy: -91.113 where: short stacking energy: -69.613 Base-Backbone interact. energy: 1.944 local terms energy: -155.601858 where: bonds (distance) C4'-P energy: -49.650 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: 13.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -251.198542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.198542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.198542 (E_RNA) where: Base-Base interactions energy: -94.501 where: short stacking energy: -81.334 Base-Backbone interact. energy: -0.850 local terms energy: -155.847752 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -1.311 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: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -900.267455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.267455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.267455 (E_RNA) where: Base-Base interactions energy: -596.053 where: short stacking energy: -264.593 Base-Backbone interact. energy: -1.967 local terms energy: -302.247947 where: bonds (distance) C4'-P energy: -52.867 bonds (distance) P-C4' energy: -58.468 flat angles C4'-P-C4' energy: -62.564 flat angles P-C4'-P energy: -44.277 tors. eta vs tors. theta energy: -84.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -888.274875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.274875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.274875 (E_RNA) where: Base-Base interactions energy: -601.777 where: short stacking energy: -257.961 Base-Backbone interact. energy: -0.550 local terms energy: -285.947784 where: bonds (distance) C4'-P energy: -54.129 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -65.597 flat angles P-C4'-P energy: -45.288 tors. eta vs tors. theta energy: -72.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -802.115871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.115871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.115871 (E_RNA) where: Base-Base interactions energy: -509.152 where: short stacking energy: -239.482 Base-Backbone interact. energy: -1.208 local terms energy: -291.756231 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -59.058 flat angles C4'-P-C4' energy: -55.841 flat angles P-C4'-P energy: -44.753 tors. eta vs tors. theta energy: -78.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -748.478456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.478456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.478456 (E_RNA) where: Base-Base interactions energy: -492.033 where: short stacking energy: -225.973 Base-Backbone interact. energy: 1.025 local terms energy: -257.471375 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -58.199 flat angles C4'-P-C4' energy: -60.861 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -64.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -593.655961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.655961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.655961 (E_RNA) where: Base-Base interactions energy: -364.130 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.862 local terms energy: -228.664749 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -57.128 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -605.104810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.104810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.104810 (E_RNA) where: Base-Base interactions energy: -379.618 where: short stacking energy: -200.510 Base-Backbone interact. energy: -0.552 local terms energy: -224.935483 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -48.522 flat angles C4'-P-C4' energy: -56.725 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -47.839 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: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -501.796663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.796663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.796663 (E_RNA) where: Base-Base interactions energy: -309.429 where: short stacking energy: -155.022 Base-Backbone interact. energy: 4.259 local terms energy: -196.626640 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -20.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -370.858468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.858468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.858468 (E_RNA) where: Base-Base interactions energy: -197.890 where: short stacking energy: -109.963 Base-Backbone interact. energy: 0.852 local terms energy: -173.820493 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -56.000 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -12.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -249.291988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.291988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.291988 (E_RNA) where: Base-Base interactions energy: -93.210 where: short stacking energy: -64.936 Base-Backbone interact. energy: -0.276 local terms energy: -155.805536 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: 11.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -243.264381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.264381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.264381 (E_RNA) where: Base-Base interactions energy: -83.972 where: short stacking energy: -71.753 Base-Backbone interact. energy: -0.426 local terms energy: -158.866224 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: 3.933 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: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -892.163247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.163247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.163247 (E_RNA) where: Base-Base interactions energy: -605.906 where: short stacking energy: -270.836 Base-Backbone interact. energy: -2.039 local terms energy: -284.218186 where: bonds (distance) C4'-P energy: -55.064 bonds (distance) P-C4' energy: -52.513 flat angles C4'-P-C4' energy: -57.977 flat angles P-C4'-P energy: -42.740 tors. eta vs tors. theta energy: -75.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -892.845334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.845334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.845334 (E_RNA) where: Base-Base interactions energy: -627.508 where: short stacking energy: -269.704 Base-Backbone interact. energy: -0.967 local terms energy: -264.370120 where: bonds (distance) C4'-P energy: -59.189 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -58.917 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -74.444 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: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -808.589293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.589293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.589293 (E_RNA) where: Base-Base interactions energy: -544.924 where: short stacking energy: -244.102 Base-Backbone interact. energy: -1.458 local terms energy: -262.207467 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -57.971 flat angles C4'-P-C4' energy: -58.058 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -67.595 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: 121 Temperature: 1.050000 Total energy: -765.972187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.972187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.972187 (E_RNA) where: Base-Base interactions energy: -511.113 where: short stacking energy: -226.484 Base-Backbone interact. energy: -1.098 local terms energy: -253.760863 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -64.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -659.474907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.474907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.474907 (E_RNA) where: Base-Base interactions energy: -409.952 where: short stacking energy: -193.785 Base-Backbone interact. energy: 1.488 local terms energy: -251.010785 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -57.936 flat angles C4'-P-C4' energy: -57.444 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -54.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -598.245089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.245089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.245089 (E_RNA) where: Base-Base interactions energy: -375.953 where: short stacking energy: -189.686 Base-Backbone interact. energy: -1.643 local terms energy: -220.649188 where: bonds (distance) C4'-P energy: -55.152 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -508.307508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.307508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.307508 (E_RNA) where: Base-Base interactions energy: -326.015 where: short stacking energy: -158.698 Base-Backbone interact. energy: -0.744 local terms energy: -181.547962 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -21.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -336.818525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.818525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.818525 (E_RNA) where: Base-Base interactions energy: -185.827 where: short stacking energy: -97.708 Base-Backbone interact. energy: -0.912 local terms energy: -150.079401 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -51.586 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: 1.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -299.705586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.705586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.705586 (E_RNA) where: Base-Base interactions energy: -141.372 where: short stacking energy: -79.356 Base-Backbone interact. energy: 3.025 local terms energy: -161.358449 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: 1.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -242.063878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.063878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.063878 (E_RNA) where: Base-Base interactions energy: -75.981 where: short stacking energy: -57.281 Base-Backbone interact. energy: -1.141 local terms energy: -164.941857 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -1.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -911.130788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.130788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.130788 (E_RNA) where: Base-Base interactions energy: -609.389 where: short stacking energy: -275.086 Base-Backbone interact. energy: -0.444 local terms energy: -301.298208 where: bonds (distance) C4'-P energy: -53.890 bonds (distance) P-C4' energy: -55.580 flat angles C4'-P-C4' energy: -67.706 flat angles P-C4'-P energy: -46.386 tors. eta vs tors. theta energy: -77.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -894.050328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.050328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.050328 (E_RNA) where: Base-Base interactions energy: -621.924 where: short stacking energy: -266.923 Base-Backbone interact. energy: -1.253 local terms energy: -270.873802 where: bonds (distance) C4'-P energy: -55.114 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -59.364 flat angles P-C4'-P energy: -46.766 tors. eta vs tors. theta energy: -68.303 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: 122 Temperature: 1.000000 Total energy: -803.996562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.996562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.996562 (E_RNA) where: Base-Base interactions energy: -547.596 where: short stacking energy: -254.335 Base-Backbone interact. energy: 0.112 local terms energy: -256.512622 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -55.900 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -69.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -768.447655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.447655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.447655 (E_RNA) where: Base-Base interactions energy: -514.307 where: short stacking energy: -233.658 Base-Backbone interact. energy: -0.392 local terms energy: -253.748383 where: bonds (distance) C4'-P energy: -51.318 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -58.721 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -63.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -634.866130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.866130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.866130 (E_RNA) where: Base-Base interactions energy: -402.301 where: short stacking energy: -183.182 Base-Backbone interact. energy: 2.234 local terms energy: -234.798632 where: bonds (distance) C4'-P energy: -50.638 bonds (distance) P-C4' energy: -54.862 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -39.760 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: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -620.616177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.616177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.616177 (E_RNA) where: Base-Base interactions energy: -380.714 where: short stacking energy: -179.895 Base-Backbone interact. energy: -0.579 local terms energy: -239.322795 where: bonds (distance) C4'-P energy: -52.585 bonds (distance) P-C4' energy: -52.518 flat angles C4'-P-C4' energy: -55.810 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -45.096 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: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -523.903689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.903689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.903689 (E_RNA) where: Base-Base interactions energy: -319.381 where: short stacking energy: -147.871 Base-Backbone interact. energy: -0.022 local terms energy: -204.500457 where: bonds (distance) C4'-P energy: -56.660 bonds (distance) P-C4' energy: -54.172 flat angles C4'-P-C4' energy: -46.209 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -24.889 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: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -378.175655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.175655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.175655 (E_RNA) where: Base-Base interactions energy: -197.940 where: short stacking energy: -118.964 Base-Backbone interact. energy: 4.830 local terms energy: -185.066191 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -24.332 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: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -358.345810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.345810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.345810 (E_RNA) where: Base-Base interactions energy: -183.614 where: short stacking energy: -108.926 Base-Backbone interact. energy: -0.406 local terms energy: -174.325367 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -60.068 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: 1.493 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: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -262.458178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.458178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.458178 (E_RNA) where: Base-Base interactions energy: -104.962 where: short stacking energy: -81.632 Base-Backbone interact. energy: -0.806 local terms energy: -156.690659 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -0.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -909.573064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.573064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.573064 (E_RNA) where: Base-Base interactions energy: -611.101 where: short stacking energy: -275.228 Base-Backbone interact. energy: -2.531 local terms energy: -295.940894 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -56.983 flat angles C4'-P-C4' energy: -61.965 flat angles P-C4'-P energy: -46.674 tors. eta vs tors. theta energy: -79.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -905.079366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.079366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.079366 (E_RNA) where: Base-Base interactions energy: -623.335 where: short stacking energy: -261.456 Base-Backbone interact. energy: -1.569 local terms energy: -280.176044 where: bonds (distance) C4'-P energy: -55.701 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -60.915 flat angles P-C4'-P energy: -38.294 tors. eta vs tors. theta energy: -77.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -807.121398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.121398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.121398 (E_RNA) where: Base-Base interactions energy: -529.094 where: short stacking energy: -237.839 Base-Backbone interact. energy: -3.369 local terms energy: -274.657950 where: bonds (distance) C4'-P energy: -53.155 bonds (distance) P-C4' energy: -53.607 flat angles C4'-P-C4' energy: -56.946 flat angles P-C4'-P energy: -41.783 tors. eta vs tors. theta energy: -69.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -752.074300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.074300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.074300 (E_RNA) where: Base-Base interactions energy: -494.755 where: short stacking energy: -235.986 Base-Backbone interact. energy: -1.482 local terms energy: -255.837568 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -57.765 flat angles P-C4'-P energy: -42.220 tors. eta vs tors. theta energy: -65.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -677.164117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.164117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.164117 (E_RNA) where: Base-Base interactions energy: -418.968 where: short stacking energy: -199.152 Base-Backbone interact. energy: -1.258 local terms energy: -256.938260 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -53.774 flat angles C4'-P-C4' energy: -58.147 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -543.883259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.883259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.883259 (E_RNA) where: Base-Base interactions energy: -327.504 where: short stacking energy: -161.015 Base-Backbone interact. energy: 0.019 local terms energy: -216.397780 where: bonds (distance) C4'-P energy: -54.539 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -37.982 tors. eta vs tors. theta energy: -33.754 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: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -582.700492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.700492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.700492 (E_RNA) where: Base-Base interactions energy: -356.268 where: short stacking energy: -183.120 Base-Backbone interact. energy: 1.547 local terms energy: -227.979858 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -53.441 flat angles C4'-P-C4' energy: -56.160 flat angles P-C4'-P energy: -38.622 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: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -400.334146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.334146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.334146 (E_RNA) where: Base-Base interactions energy: -224.210 where: short stacking energy: -126.997 Base-Backbone interact. energy: 0.079 local terms energy: -176.203692 where: bonds (distance) C4'-P energy: -51.135 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -17.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -353.677953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.677953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.677953 (E_RNA) where: Base-Base interactions energy: -178.266 where: short stacking energy: -112.316 Base-Backbone interact. energy: -1.228 local terms energy: -174.184636 where: bonds (distance) C4'-P energy: -52.860 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -14.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -220.211048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.211048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.211048 (E_RNA) where: Base-Base interactions energy: -70.200 where: short stacking energy: -63.098 Base-Backbone interact. energy: -1.108 local terms energy: -148.903843 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -52.376 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: 6.327 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: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -917.740471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.740471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.740471 (E_RNA) where: Base-Base interactions energy: -613.011 where: short stacking energy: -281.961 Base-Backbone interact. energy: 0.873 local terms energy: -305.603080 where: bonds (distance) C4'-P energy: -53.608 bonds (distance) P-C4' energy: -59.810 flat angles C4'-P-C4' energy: -65.531 flat angles P-C4'-P energy: -48.352 tors. eta vs tors. theta energy: -78.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -891.136647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.136647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.136647 (E_RNA) where: Base-Base interactions energy: -607.004 where: short stacking energy: -267.613 Base-Backbone interact. energy: -2.643 local terms energy: -281.490526 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -58.363 flat angles C4'-P-C4' energy: -53.360 flat angles P-C4'-P energy: -43.276 tors. eta vs tors. theta energy: -78.883 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: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -817.578783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.578783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.578783 (E_RNA) where: Base-Base interactions energy: -543.480 where: short stacking energy: -252.758 Base-Backbone interact. energy: -2.307 local terms energy: -271.791611 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -53.822 flat angles C4'-P-C4' energy: -56.913 flat angles P-C4'-P energy: -35.989 tors. eta vs tors. theta energy: -80.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -750.279977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.279977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.279977 (E_RNA) where: Base-Base interactions energy: -504.919 where: short stacking energy: -248.578 Base-Backbone interact. energy: -0.270 local terms energy: -245.090882 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -66.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -705.567455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.567455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.567455 (E_RNA) where: Base-Base interactions energy: -458.812 where: short stacking energy: -186.121 Base-Backbone interact. energy: -0.730 local terms energy: -246.025046 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -55.235 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -544.562560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.562560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.562560 (E_RNA) where: Base-Base interactions energy: -336.457 where: short stacking energy: -168.107 Base-Backbone interact. energy: -0.749 local terms energy: -207.356359 where: bonds (distance) C4'-P energy: -48.803 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -57.133 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -33.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -513.340009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.340009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.340009 (E_RNA) where: Base-Base interactions energy: -301.774 where: short stacking energy: -153.167 Base-Backbone interact. energy: 0.170 local terms energy: -211.736458 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -35.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -399.027605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.027605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.027605 (E_RNA) where: Base-Base interactions energy: -226.115 where: short stacking energy: -132.209 Base-Backbone interact. energy: -0.211 local terms energy: -172.701674 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -13.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -343.262811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.262811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.262811 (E_RNA) where: Base-Base interactions energy: -152.982 where: short stacking energy: -87.240 Base-Backbone interact. energy: 0.064 local terms energy: -190.345165 where: bonds (distance) C4'-P energy: -52.581 bonds (distance) P-C4' energy: -54.414 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: 3.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -239.882200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.882200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.882200 (E_RNA) where: Base-Base interactions energy: -79.610 where: short stacking energy: -71.126 Base-Backbone interact. energy: -1.188 local terms energy: -159.084295 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -52.236 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: 1.476 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: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -900.636116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.636116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.636116 (E_RNA) where: Base-Base interactions energy: -627.632 where: short stacking energy: -266.046 Base-Backbone interact. energy: -1.647 local terms energy: -271.356785 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -60.464 flat angles P-C4'-P energy: -38.862 tors. eta vs tors. theta energy: -73.804 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: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -900.847641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.847641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.847641 (E_RNA) where: Base-Base interactions energy: -607.484 where: short stacking energy: -266.010 Base-Backbone interact. energy: -0.127 local terms energy: -293.236806 where: bonds (distance) C4'-P energy: -54.920 bonds (distance) P-C4' energy: -55.914 flat angles C4'-P-C4' energy: -63.395 flat angles P-C4'-P energy: -42.726 tors. eta vs tors. theta energy: -76.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -827.871636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.871636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.871636 (E_RNA) where: Base-Base interactions energy: -554.143 where: short stacking energy: -249.025 Base-Backbone interact. energy: -1.433 local terms energy: -272.295763 where: bonds (distance) C4'-P energy: -55.282 bonds (distance) P-C4' energy: -54.530 flat angles C4'-P-C4' energy: -56.948 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -80.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -717.158274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.158274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.158274 (E_RNA) where: Base-Base interactions energy: -483.228 where: short stacking energy: -216.639 Base-Backbone interact. energy: 0.186 local terms energy: -234.116085 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -44.123 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -730.377573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.377573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.377573 (E_RNA) where: Base-Base interactions energy: -459.590 where: short stacking energy: -219.736 Base-Backbone interact. energy: -1.603 local terms energy: -269.183603 where: bonds (distance) C4'-P energy: -50.788 bonds (distance) P-C4' energy: -58.988 flat angles C4'-P-C4' energy: -61.420 flat angles P-C4'-P energy: -38.229 tors. eta vs tors. theta energy: -59.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -562.854220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.854220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.854220 (E_RNA) where: Base-Base interactions energy: -332.664 where: short stacking energy: -188.366 Base-Backbone interact. energy: -1.412 local terms energy: -228.778365 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -58.806 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -42.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -542.164190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.164190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.164190 (E_RNA) where: Base-Base interactions energy: -342.675 where: short stacking energy: -147.479 Base-Backbone interact. energy: -1.574 local terms energy: -197.915042 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -47.464 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -32.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -377.567389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.567389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.567389 (E_RNA) where: Base-Base interactions energy: -208.382 where: short stacking energy: -101.737 Base-Backbone interact. energy: 0.781 local terms energy: -169.966650 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -55.446 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -11.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -351.871938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.871938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.871938 (E_RNA) where: Base-Base interactions energy: -168.449 where: short stacking energy: -106.437 Base-Backbone interact. energy: -0.606 local terms energy: -182.816879 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -40.655 tors. eta vs tors. theta energy: -8.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -254.095543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.095543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.095543 (E_RNA) where: Base-Base interactions energy: -100.293 where: short stacking energy: -76.333 Base-Backbone interact. energy: 0.314 local terms energy: -154.116327 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: 8.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -917.076536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.076536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.076536 (E_RNA) where: Base-Base interactions energy: -618.178 where: short stacking energy: -269.845 Base-Backbone interact. energy: -0.350 local terms energy: -298.548366 where: bonds (distance) C4'-P energy: -56.088 bonds (distance) P-C4' energy: -58.290 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -43.664 tors. eta vs tors. theta energy: -81.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -910.737404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.737404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.737404 (E_RNA) where: Base-Base interactions energy: -635.127 where: short stacking energy: -247.682 Base-Backbone interact. energy: -3.212 local terms energy: -272.398707 where: bonds (distance) C4'-P energy: -54.141 bonds (distance) P-C4' energy: -50.826 flat angles C4'-P-C4' energy: -58.783 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -72.324 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: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -829.504871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.504871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.504871 (E_RNA) where: Base-Base interactions energy: -538.048 where: short stacking energy: -252.886 Base-Backbone interact. energy: -0.987 local terms energy: -290.469831 where: bonds (distance) C4'-P energy: -58.417 bonds (distance) P-C4' energy: -61.590 flat angles C4'-P-C4' energy: -61.196 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -74.981 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: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -732.344368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.344368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.344368 (E_RNA) where: Base-Base interactions energy: -479.678 where: short stacking energy: -223.788 Base-Backbone interact. energy: -1.578 local terms energy: -251.088716 where: bonds (distance) C4'-P energy: -52.680 bonds (distance) P-C4' energy: -57.877 flat angles C4'-P-C4' energy: -57.773 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -54.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -713.706710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.706710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.706710 (E_RNA) where: Base-Base interactions energy: -468.902 where: short stacking energy: -210.309 Base-Backbone interact. energy: -0.508 local terms energy: -244.297078 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -61.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -680.193242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.193242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.193242 (E_RNA) where: Base-Base interactions energy: -446.197 where: short stacking energy: -209.527 Base-Backbone interact. energy: -0.304 local terms energy: -233.691908 where: bonds (distance) C4'-P energy: -49.751 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -56.658 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: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -522.806714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.806714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.806714 (E_RNA) where: Base-Base interactions energy: -336.689 where: short stacking energy: -139.012 Base-Backbone interact. energy: -0.407 local terms energy: -185.710088 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -21.863 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: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -368.757129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.757129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.757129 (E_RNA) where: Base-Base interactions energy: -203.639 where: short stacking energy: -119.999 Base-Backbone interact. energy: -1.930 local terms energy: -163.187563 where: bonds (distance) C4'-P energy: -59.314 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -6.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -346.375399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.375399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.375399 (E_RNA) where: Base-Base interactions energy: -182.834 where: short stacking energy: -106.593 Base-Backbone interact. energy: -0.601 local terms energy: -162.940627 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -49.333 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -10.885 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: 126 Temperature: 1.350000 Total energy: -252.060993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.060993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.060993 (E_RNA) where: Base-Base interactions energy: -87.697 where: short stacking energy: -71.349 Base-Backbone interact. energy: -1.089 local terms energy: -163.274492 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -37.831 tors. eta vs tors. theta energy: 7.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -917.640161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.640161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.640161 (E_RNA) where: Base-Base interactions energy: -624.320 where: short stacking energy: -283.829 Base-Backbone interact. energy: -1.042 local terms energy: -292.277931 where: bonds (distance) C4'-P energy: -54.711 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -63.890 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -81.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -871.403527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.403527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.403527 (E_RNA) where: Base-Base interactions energy: -593.887 where: short stacking energy: -250.527 Base-Backbone interact. energy: -0.768 local terms energy: -276.748163 where: bonds (distance) C4'-P energy: -53.913 bonds (distance) P-C4' energy: -56.769 flat angles C4'-P-C4' energy: -55.904 flat angles P-C4'-P energy: -40.299 tors. eta vs tors. theta energy: -69.863 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: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -817.083388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.083388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.083388 (E_RNA) where: Base-Base interactions energy: -546.280 where: short stacking energy: -239.200 Base-Backbone interact. energy: -1.040 local terms energy: -269.763512 where: bonds (distance) C4'-P energy: -51.735 bonds (distance) P-C4' energy: -50.889 flat angles C4'-P-C4' energy: -59.082 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -70.825 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: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -711.904599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.904599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.904599 (E_RNA) where: Base-Base interactions energy: -466.398 where: short stacking energy: -207.337 Base-Backbone interact. energy: -0.994 local terms energy: -244.512197 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -38.566 tors. eta vs tors. theta energy: -60.862 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: 127 Temperature: 1.100000 Total energy: -715.173295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.173295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.173295 (E_RNA) where: Base-Base interactions energy: -482.487 where: short stacking energy: -207.750 Base-Backbone interact. energy: -0.319 local terms energy: -232.367153 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -59.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -659.811822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.811822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.811822 (E_RNA) where: Base-Base interactions energy: -413.434 where: short stacking energy: -194.950 Base-Backbone interact. energy: -2.754 local terms energy: -243.624018 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -53.953 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -61.838 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: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -565.598923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.598923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.598923 (E_RNA) where: Base-Base interactions energy: -361.159 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.199 local terms energy: -204.240823 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -55.063 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -28.011 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: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -359.413961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.413961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.413961 (E_RNA) where: Base-Base interactions energy: -173.573 where: short stacking energy: -88.662 Base-Backbone interact. energy: -0.826 local terms energy: -185.014525 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -16.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -360.642542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.642542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.642542 (E_RNA) where: Base-Base interactions energy: -166.021 where: short stacking energy: -95.824 Base-Backbone interact. energy: 0.022 local terms energy: -194.643614 where: bonds (distance) C4'-P energy: -49.258 bonds (distance) P-C4' energy: -58.029 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -7.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -228.628847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.628847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.628847 (E_RNA) where: Base-Base interactions energy: -76.765 where: short stacking energy: -68.014 Base-Backbone interact. energy: 1.450 local terms energy: -153.313544 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -56.875 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: 10.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -918.286698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.286698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.286698 (E_RNA) where: Base-Base interactions energy: -606.115 where: short stacking energy: -273.982 Base-Backbone interact. energy: -1.254 local terms energy: -310.917816 where: bonds (distance) C4'-P energy: -51.674 bonds (distance) P-C4' energy: -57.204 flat angles C4'-P-C4' energy: -70.954 flat angles P-C4'-P energy: -44.277 tors. eta vs tors. theta energy: -86.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -855.822931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.822931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.822931 (E_RNA) where: Base-Base interactions energy: -587.173 where: short stacking energy: -253.089 Base-Backbone interact. energy: -2.917 local terms energy: -265.732441 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -54.847 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -70.819 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: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -850.098083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.098083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.098083 (E_RNA) where: Base-Base interactions energy: -568.294 where: short stacking energy: -265.841 Base-Backbone interact. energy: -0.537 local terms energy: -281.266413 where: bonds (distance) C4'-P energy: -49.820 bonds (distance) P-C4' energy: -55.679 flat angles C4'-P-C4' energy: -56.001 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -78.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -729.457655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.457655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.457655 (E_RNA) where: Base-Base interactions energy: -473.238 where: short stacking energy: -221.563 Base-Backbone interact. energy: 1.972 local terms energy: -258.191715 where: bonds (distance) C4'-P energy: -51.523 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -42.491 tors. eta vs tors. theta energy: -57.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -681.434480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.434480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.434480 (E_RNA) where: Base-Base interactions energy: -413.491 where: short stacking energy: -210.773 Base-Backbone interact. energy: -1.323 local terms energy: -266.619941 where: bonds (distance) C4'-P energy: -58.522 bonds (distance) P-C4' energy: -54.893 flat angles C4'-P-C4' energy: -59.130 flat angles P-C4'-P energy: -39.002 tors. eta vs tors. theta energy: -55.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -638.736433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.736433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.736433 (E_RNA) where: Base-Base interactions energy: -417.881 where: short stacking energy: -177.487 Base-Backbone interact. energy: 0.457 local terms energy: -221.312424 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -51.952 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -510.871600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.871600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.871600 (E_RNA) where: Base-Base interactions energy: -307.341 where: short stacking energy: -142.693 Base-Backbone interact. energy: -1.318 local terms energy: -202.212374 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -47.542 flat angles P-C4'-P energy: -30.849 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: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -389.674878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.674878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.674878 (E_RNA) where: Base-Base interactions energy: -206.749 where: short stacking energy: -123.067 Base-Backbone interact. energy: -0.750 local terms energy: -182.174910 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -56.379 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -11.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -317.622018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.622018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.622018 (E_RNA) where: Base-Base interactions energy: -147.691 where: short stacking energy: -97.363 Base-Backbone interact. energy: 0.579 local terms energy: -170.510202 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -48.024 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -7.477 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: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -218.356297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.356297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.356297 (E_RNA) where: Base-Base interactions energy: -99.689 where: short stacking energy: -81.852 Base-Backbone interact. energy: 2.024 local terms energy: -120.690479 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: 0.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -931.245659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.245659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.245659 (E_RNA) where: Base-Base interactions energy: -632.200 where: short stacking energy: -278.774 Base-Backbone interact. energy: -1.591 local terms energy: -297.454937 where: bonds (distance) C4'-P energy: -52.301 bonds (distance) P-C4' energy: -52.936 flat angles C4'-P-C4' energy: -62.768 flat angles P-C4'-P energy: -49.645 tors. eta vs tors. theta energy: -79.805 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: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -866.443365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.443365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.443365 (E_RNA) where: Base-Base interactions energy: -557.172 where: short stacking energy: -254.221 Base-Backbone interact. energy: -1.239 local terms energy: -308.032442 where: bonds (distance) C4'-P energy: -58.771 bonds (distance) P-C4' energy: -64.607 flat angles C4'-P-C4' energy: -65.206 flat angles P-C4'-P energy: -42.195 tors. eta vs tors. theta energy: -77.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -864.134282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.134282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.134282 (E_RNA) where: Base-Base interactions energy: -591.574 where: short stacking energy: -253.030 Base-Backbone interact. energy: -2.541 local terms energy: -270.019314 where: bonds (distance) C4'-P energy: -56.598 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -61.626 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -70.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -762.097256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.097256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.097256 (E_RNA) where: Base-Base interactions energy: -494.293 where: short stacking energy: -226.477 Base-Backbone interact. energy: -0.235 local terms energy: -267.568819 where: bonds (distance) C4'-P energy: -60.017 bonds (distance) P-C4' energy: -55.802 flat angles C4'-P-C4' energy: -60.129 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -61.954 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: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -721.140031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.140031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.140031 (E_RNA) where: Base-Base interactions energy: -474.166 where: short stacking energy: -223.094 Base-Backbone interact. energy: -0.020 local terms energy: -246.953688 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -63.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -595.356797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.356797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.356797 (E_RNA) where: Base-Base interactions energy: -387.500 where: short stacking energy: -171.863 Base-Backbone interact. energy: -0.469 local terms energy: -207.387394 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -52.462 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -556.389414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.389414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.389414 (E_RNA) where: Base-Base interactions energy: -356.896 where: short stacking energy: -165.718 Base-Backbone interact. energy: 0.947 local terms energy: -200.440477 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -355.051370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.051370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.051370 (E_RNA) where: Base-Base interactions energy: -174.004 where: short stacking energy: -133.110 Base-Backbone interact. energy: -0.258 local terms energy: -180.789399 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -56.000 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -269.653764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.653764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.653764 (E_RNA) where: Base-Base interactions energy: -112.343 where: short stacking energy: -83.833 Base-Backbone interact. energy: 2.049 local terms energy: -159.359369 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: 9.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -246.828474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.828474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.828474 (E_RNA) where: Base-Base interactions energy: -92.345 where: short stacking energy: -71.388 Base-Backbone interact. energy: -1.213 local terms energy: -153.270598 where: bonds (distance) C4'-P energy: -49.205 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -0.083 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: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -905.831865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.831865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.831865 (E_RNA) where: Base-Base interactions energy: -604.008 where: short stacking energy: -268.443 Base-Backbone interact. energy: -0.350 local terms energy: -301.473425 where: bonds (distance) C4'-P energy: -50.774 bonds (distance) P-C4' energy: -63.274 flat angles C4'-P-C4' energy: -57.013 flat angles P-C4'-P energy: -43.583 tors. eta vs tors. theta energy: -86.829 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: 130 Temperature: 0.950000 Total energy: -858.303304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.303304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.303304 (E_RNA) where: Base-Base interactions energy: -569.539 where: short stacking energy: -241.716 Base-Backbone interact. energy: -1.276 local terms energy: -287.488628 where: bonds (distance) C4'-P energy: -54.703 bonds (distance) P-C4' energy: -53.861 flat angles C4'-P-C4' energy: -57.665 flat angles P-C4'-P energy: -41.456 tors. eta vs tors. theta energy: -79.804 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: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -863.185554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.185554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.185554 (E_RNA) where: Base-Base interactions energy: -588.197 where: short stacking energy: -251.393 Base-Backbone interact. energy: 1.960 local terms energy: -276.948658 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -64.329 flat angles C4'-P-C4' energy: -60.531 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -72.926 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: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -799.049558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.049558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.049558 (E_RNA) where: Base-Base interactions energy: -509.042 where: short stacking energy: -228.272 Base-Backbone interact. energy: -2.566 local terms energy: -287.440915 where: bonds (distance) C4'-P energy: -53.705 bonds (distance) P-C4' energy: -56.406 flat angles C4'-P-C4' energy: -63.014 flat angles P-C4'-P energy: -46.196 tors. eta vs tors. theta energy: -68.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -693.867655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.867655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.867655 (E_RNA) where: Base-Base interactions energy: -458.894 where: short stacking energy: -212.619 Base-Backbone interact. energy: 2.310 local terms energy: -237.283629 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -52.486 flat angles C4'-P-C4' energy: -52.499 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -57.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -587.136044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.136044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.136044 (E_RNA) where: Base-Base interactions energy: -356.214 where: short stacking energy: -162.895 Base-Backbone interact. energy: -1.896 local terms energy: -229.026649 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -59.193 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -42.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -503.441652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.441652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.441652 (E_RNA) where: Base-Base interactions energy: -309.842 where: short stacking energy: -151.095 Base-Backbone interact. energy: 0.217 local terms energy: -193.816661 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -370.512297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.512297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.512297 (E_RNA) where: Base-Base interactions energy: -185.670 where: short stacking energy: -121.810 Base-Backbone interact. energy: 1.415 local terms energy: -186.257140 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -24.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -269.855071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.855071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.855071 (E_RNA) where: Base-Base interactions energy: -101.489 where: short stacking energy: -89.883 Base-Backbone interact. energy: -2.144 local terms energy: -166.222222 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -4.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -251.313555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.313555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.313555 (E_RNA) where: Base-Base interactions energy: -72.313 where: short stacking energy: -63.202 Base-Backbone interact. energy: -1.978 local terms energy: -177.022081 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -12.200 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: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -896.195124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.195124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.195124 (E_RNA) where: Base-Base interactions energy: -598.744 where: short stacking energy: -260.386 Base-Backbone interact. energy: -1.843 local terms energy: -295.608590 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -62.533 flat angles C4'-P-C4' energy: -60.937 flat angles P-C4'-P energy: -49.011 tors. eta vs tors. theta energy: -76.896 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: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -885.028129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.028129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.028129 (E_RNA) where: Base-Base interactions energy: -611.317 where: short stacking energy: -249.164 Base-Backbone interact. energy: -1.699 local terms energy: -272.012041 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -52.357 flat angles C4'-P-C4' energy: -63.004 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -72.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -838.428468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.428468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.428468 (E_RNA) where: Base-Base interactions energy: -560.734 where: short stacking energy: -253.135 Base-Backbone interact. energy: -1.847 local terms energy: -275.846636 where: bonds (distance) C4'-P energy: -56.209 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -56.577 flat angles P-C4'-P energy: -35.432 tors. eta vs tors. theta energy: -79.461 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: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -749.583348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.583348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.583348 (E_RNA) where: Base-Base interactions energy: -506.413 where: short stacking energy: -212.100 Base-Backbone interact. energy: 1.212 local terms energy: -244.382214 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -61.124 flat angles C4'-P-C4' energy: -51.903 flat angles P-C4'-P energy: -37.954 tors. eta vs tors. theta energy: -52.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -724.392507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.392507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.392507 (E_RNA) where: Base-Base interactions energy: -479.477 where: short stacking energy: -240.299 Base-Backbone interact. energy: 0.946 local terms energy: -245.861812 where: bonds (distance) C4'-P energy: -54.175 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -64.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -559.441500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.441500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.441500 (E_RNA) where: Base-Base interactions energy: -366.439 where: short stacking energy: -175.888 Base-Backbone interact. energy: 2.202 local terms energy: -195.204408 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -46.879 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -30.206 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: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -498.850518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.850518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.850518 (E_RNA) where: Base-Base interactions energy: -292.620 where: short stacking energy: -136.075 Base-Backbone interact. energy: -2.024 local terms energy: -204.206377 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -55.680 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -22.757 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: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -348.041762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.041762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.041762 (E_RNA) where: Base-Base interactions energy: -170.324 where: short stacking energy: -93.368 Base-Backbone interact. energy: -1.517 local terms energy: -176.200893 where: bonds (distance) C4'-P energy: -54.132 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -7.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -291.217386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.217386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.217386 (E_RNA) where: Base-Base interactions energy: -127.762 where: short stacking energy: -91.867 Base-Backbone interact. energy: -0.032 local terms energy: -163.423746 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -57.246 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: 2.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -239.318083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.318083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.318083 (E_RNA) where: Base-Base interactions energy: -77.373 where: short stacking energy: -66.487 Base-Backbone interact. energy: -0.097 local terms energy: -161.847982 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -59.089 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -3.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -915.178634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.178634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.178634 (E_RNA) where: Base-Base interactions energy: -626.448 where: short stacking energy: -265.798 Base-Backbone interact. energy: -2.954 local terms energy: -285.777167 where: bonds (distance) C4'-P energy: -51.724 bonds (distance) P-C4' energy: -52.216 flat angles C4'-P-C4' energy: -59.085 flat angles P-C4'-P energy: -50.288 tors. eta vs tors. theta energy: -72.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -898.278910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.278910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.278910 (E_RNA) where: Base-Base interactions energy: -612.561 where: short stacking energy: -273.219 Base-Backbone interact. energy: -1.643 local terms energy: -284.075277 where: bonds (distance) C4'-P energy: -59.533 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -64.822 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -75.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -820.709096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.709096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.709096 (E_RNA) where: Base-Base interactions energy: -552.029 where: short stacking energy: -241.271 Base-Backbone interact. energy: -1.425 local terms energy: -267.254886 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -60.832 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -73.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -758.826131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.826131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.826131 (E_RNA) where: Base-Base interactions energy: -501.318 where: short stacking energy: -237.444 Base-Backbone interact. energy: -0.246 local terms energy: -257.261710 where: bonds (distance) C4'-P energy: -54.400 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -59.476 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -58.742 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: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -693.173650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.173650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.173650 (E_RNA) where: Base-Base interactions energy: -439.079 where: short stacking energy: -211.253 Base-Backbone interact. energy: -1.010 local terms energy: -253.084860 where: bonds (distance) C4'-P energy: -52.698 bonds (distance) P-C4' energy: -54.712 flat angles C4'-P-C4' energy: -53.522 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -64.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -536.943805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.943805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.943805 (E_RNA) where: Base-Base interactions energy: -318.436 where: short stacking energy: -158.310 Base-Backbone interact. energy: 4.677 local terms energy: -223.184756 where: bonds (distance) C4'-P energy: -51.390 bonds (distance) P-C4' energy: -52.445 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -33.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -524.593025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.593025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.593025 (E_RNA) where: Base-Base interactions energy: -311.225 where: short stacking energy: -153.980 Base-Backbone interact. energy: -1.830 local terms energy: -211.537801 where: bonds (distance) C4'-P energy: -50.656 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -57.572 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -26.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -352.888652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.888652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.888652 (E_RNA) where: Base-Base interactions energy: -181.806 where: short stacking energy: -108.229 Base-Backbone interact. energy: -1.498 local terms energy: -169.585139 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -51.182 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -10.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -310.073376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.073376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.073376 (E_RNA) where: Base-Base interactions energy: -166.579 where: short stacking energy: -89.133 Base-Backbone interact. energy: -0.964 local terms energy: -142.530908 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: 4.859 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: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -270.760398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.760398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.760398 (E_RNA) where: Base-Base interactions energy: -110.458 where: short stacking energy: -86.614 Base-Backbone interact. energy: 4.297 local terms energy: -164.599492 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -57.171 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -14.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -904.328747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.328747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.328747 (E_RNA) where: Base-Base interactions energy: -616.857 where: short stacking energy: -256.064 Base-Backbone interact. energy: -1.154 local terms energy: -286.317928 where: bonds (distance) C4'-P energy: -55.453 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -62.593 flat angles P-C4'-P energy: -45.573 tors. eta vs tors. theta energy: -70.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -903.238879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.238879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.238879 (E_RNA) where: Base-Base interactions energy: -604.374 where: short stacking energy: -270.048 Base-Backbone interact. energy: -1.626 local terms energy: -297.238731 where: bonds (distance) C4'-P energy: -64.132 bonds (distance) P-C4' energy: -47.379 flat angles C4'-P-C4' energy: -58.611 flat angles P-C4'-P energy: -44.343 tors. eta vs tors. theta energy: -82.773 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: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -811.726001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.726001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.726001 (E_RNA) where: Base-Base interactions energy: -520.690 where: short stacking energy: -236.632 Base-Backbone interact. energy: -0.937 local terms energy: -290.099336 where: bonds (distance) C4'-P energy: -56.121 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -60.567 flat angles P-C4'-P energy: -47.108 tors. eta vs tors. theta energy: -78.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -720.530953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.530953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.530953 (E_RNA) where: Base-Base interactions energy: -444.361 where: short stacking energy: -234.926 Base-Backbone interact. energy: -1.881 local terms energy: -274.288839 where: bonds (distance) C4'-P energy: -50.645 bonds (distance) P-C4' energy: -57.079 flat angles C4'-P-C4' energy: -59.376 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -73.276 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: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -755.500814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.500814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.500814 (E_RNA) where: Base-Base interactions energy: -503.469 where: short stacking energy: -227.792 Base-Backbone interact. energy: -2.255 local terms energy: -249.776989 where: bonds (distance) C4'-P energy: -53.262 bonds (distance) P-C4' energy: -53.304 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -62.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -544.162500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.162500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.162500 (E_RNA) where: Base-Base interactions energy: -321.496 where: short stacking energy: -168.795 Base-Backbone interact. energy: 0.405 local terms energy: -223.070898 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -63.321 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -32.843 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: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -520.902092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.902092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.902092 (E_RNA) where: Base-Base interactions energy: -298.575 where: short stacking energy: -165.283 Base-Backbone interact. energy: 2.780 local terms energy: -225.107650 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -62.233 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -379.265258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.265258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.265258 (E_RNA) where: Base-Base interactions energy: -219.220 where: short stacking energy: -120.849 Base-Backbone interact. energy: 3.983 local terms energy: -164.028189 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -51.006 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -17.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -401.250826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.250826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.250826 (E_RNA) where: Base-Base interactions energy: -197.632 where: short stacking energy: -102.814 Base-Backbone interact. energy: 0.006 local terms energy: -203.625020 where: bonds (distance) C4'-P energy: -52.622 bonds (distance) P-C4' energy: -57.128 flat angles C4'-P-C4' energy: -55.122 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -9.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -240.801912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.801912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.801912 (E_RNA) where: Base-Base interactions energy: -73.685 where: short stacking energy: -67.471 Base-Backbone interact. energy: -1.335 local terms energy: -165.781558 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: 1.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -924.814538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.814538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.814538 (E_RNA) where: Base-Base interactions energy: -618.473 where: short stacking energy: -283.356 Base-Backbone interact. energy: -0.090 local terms energy: -306.251383 where: bonds (distance) C4'-P energy: -50.797 bonds (distance) P-C4' energy: -52.222 flat angles C4'-P-C4' energy: -65.835 flat angles P-C4'-P energy: -46.141 tors. eta vs tors. theta energy: -91.256 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: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -871.428287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.428287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.428287 (E_RNA) where: Base-Base interactions energy: -604.174 where: short stacking energy: -249.228 Base-Backbone interact. energy: -2.743 local terms energy: -264.511402 where: bonds (distance) C4'-P energy: -51.506 bonds (distance) P-C4' energy: -52.489 flat angles C4'-P-C4' energy: -63.054 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -65.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -851.906404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.906404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.906404 (E_RNA) where: Base-Base interactions energy: -579.922 where: short stacking energy: -252.805 Base-Backbone interact. energy: -0.278 local terms energy: -271.705456 where: bonds (distance) C4'-P energy: -52.714 bonds (distance) P-C4' energy: -52.012 flat angles C4'-P-C4' energy: -60.223 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -73.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -721.693255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.693255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.693255 (E_RNA) where: Base-Base interactions energy: -463.052 where: short stacking energy: -240.372 Base-Backbone interact. energy: 0.127 local terms energy: -258.767963 where: bonds (distance) C4'-P energy: -52.752 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -50.976 flat angles P-C4'-P energy: -41.237 tors. eta vs tors. theta energy: -66.338 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: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -715.247432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.247432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.247432 (E_RNA) where: Base-Base interactions energy: -476.329 where: short stacking energy: -209.190 Base-Backbone interact. energy: -1.501 local terms energy: -237.417532 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -57.692 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -52.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -567.458256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.458256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.458256 (E_RNA) where: Base-Base interactions energy: -345.009 where: short stacking energy: -172.218 Base-Backbone interact. energy: -1.607 local terms energy: -220.841600 where: bonds (distance) C4'-P energy: -52.320 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -35.059 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: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -501.208666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.208666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.208666 (E_RNA) where: Base-Base interactions energy: -295.269 where: short stacking energy: -153.252 Base-Backbone interact. energy: -1.240 local terms energy: -204.699509 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -36.142 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: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -352.393372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.393372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.393372 (E_RNA) where: Base-Base interactions energy: -198.922 where: short stacking energy: -126.853 Base-Backbone interact. energy: 1.098 local terms energy: -154.568533 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -11.877 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: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -357.647963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.647963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.647963 (E_RNA) where: Base-Base interactions energy: -206.493 where: short stacking energy: -113.137 Base-Backbone interact. energy: -2.024 local terms energy: -149.131530 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -16.521 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: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -238.116852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.116852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.116852 (E_RNA) where: Base-Base interactions energy: -74.458 where: short stacking energy: -65.163 Base-Backbone interact. energy: 2.066 local terms energy: -165.725124 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -59.011 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: 7.440 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: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -910.847208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.847208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.847208 (E_RNA) where: Base-Base interactions energy: -599.584 where: short stacking energy: -280.917 Base-Backbone interact. energy: -1.438 local terms energy: -309.825539 where: bonds (distance) C4'-P energy: -57.929 bonds (distance) P-C4' energy: -63.679 flat angles C4'-P-C4' energy: -64.280 flat angles P-C4'-P energy: -42.193 tors. eta vs tors. theta energy: -81.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -868.667264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.667264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.667264 (E_RNA) where: Base-Base interactions energy: -594.891 where: short stacking energy: -241.683 Base-Backbone interact. energy: -1.544 local terms energy: -272.232694 where: bonds (distance) C4'-P energy: -56.970 bonds (distance) P-C4' energy: -55.128 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -70.001 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: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -846.227757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.227757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.227757 (E_RNA) where: Base-Base interactions energy: -585.336 where: short stacking energy: -252.110 Base-Backbone interact. energy: -1.972 local terms energy: -258.919713 where: bonds (distance) C4'-P energy: -57.464 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -72.500 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: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -769.317373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.317373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.317373 (E_RNA) where: Base-Base interactions energy: -503.908 where: short stacking energy: -222.668 Base-Backbone interact. energy: -0.711 local terms energy: -264.698103 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -54.543 flat angles C4'-P-C4' energy: -62.272 flat angles P-C4'-P energy: -45.869 tors. eta vs tors. theta energy: -56.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -714.004607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.004607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.004607 (E_RNA) where: Base-Base interactions energy: -471.454 where: short stacking energy: -218.135 Base-Backbone interact. energy: -0.673 local terms energy: -241.877087 where: bonds (distance) C4'-P energy: -51.884 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -54.761 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -61.756 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: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -590.398652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.398652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.398652 (E_RNA) where: Base-Base interactions energy: -368.289 where: short stacking energy: -182.880 Base-Backbone interact. energy: -2.356 local terms energy: -219.754172 where: bonds (distance) C4'-P energy: -52.173 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -50.551 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -47.908 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: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -488.036058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.036058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.036058 (E_RNA) where: Base-Base interactions energy: -283.688 where: short stacking energy: -133.936 Base-Backbone interact. energy: -3.032 local terms energy: -201.315916 where: bonds (distance) C4'-P energy: -54.184 bonds (distance) P-C4' energy: -55.988 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -17.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -378.960012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.960012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.960012 (E_RNA) where: Base-Base interactions energy: -220.015 where: short stacking energy: -138.487 Base-Backbone interact. energy: -1.404 local terms energy: -157.541486 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -3.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -367.042826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.042826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.042826 (E_RNA) where: Base-Base interactions energy: -187.318 where: short stacking energy: -106.237 Base-Backbone interact. energy: -0.424 local terms energy: -179.301022 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -18.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -230.132668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.132668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.132668 (E_RNA) where: Base-Base interactions energy: -90.655 where: short stacking energy: -71.476 Base-Backbone interact. energy: -1.351 local terms energy: -138.126022 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: 8.752 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: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -911.664829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.664829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.664829 (E_RNA) where: Base-Base interactions energy: -613.840 where: short stacking energy: -276.165 Base-Backbone interact. energy: -2.167 local terms energy: -295.657471 where: bonds (distance) C4'-P energy: -53.074 bonds (distance) P-C4' energy: -57.162 flat angles C4'-P-C4' energy: -58.325 flat angles P-C4'-P energy: -47.755 tors. eta vs tors. theta energy: -79.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -866.157248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.157248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.157248 (E_RNA) where: Base-Base interactions energy: -610.536 where: short stacking energy: -247.255 Base-Backbone interact. energy: -1.322 local terms energy: -254.299136 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -54.168 flat angles C4'-P-C4' energy: -55.140 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -76.356 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: 136 Temperature: 1.000000 Total energy: -818.702470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.702470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.702470 (E_RNA) where: Base-Base interactions energy: -546.682 where: short stacking energy: -249.228 Base-Backbone interact. energy: 0.821 local terms energy: -272.841377 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -52.790 flat angles C4'-P-C4' energy: -66.282 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -73.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -758.123444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.123444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.123444 (E_RNA) where: Base-Base interactions energy: -509.899 where: short stacking energy: -229.607 Base-Backbone interact. energy: -1.971 local terms energy: -246.254025 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -54.580 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -39.225 tors. eta vs tors. theta energy: -60.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -703.535827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.535827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.535827 (E_RNA) where: Base-Base interactions energy: -460.192 where: short stacking energy: -229.320 Base-Backbone interact. energy: 1.827 local terms energy: -245.170563 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -58.106 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -69.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -585.779458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.779458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.779458 (E_RNA) where: Base-Base interactions energy: -351.763 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.623 local terms energy: -233.393154 where: bonds (distance) C4'-P energy: -60.401 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -54.475 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -492.728145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.728145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.728145 (E_RNA) where: Base-Base interactions energy: -300.450 where: short stacking energy: -133.778 Base-Backbone interact. energy: -2.164 local terms energy: -190.113851 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -43.240 tors. eta vs tors. theta energy: -19.675 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: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -443.324726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.324726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.324726 (E_RNA) where: Base-Base interactions energy: -253.932 where: short stacking energy: -130.373 Base-Backbone interact. energy: -0.682 local terms energy: -188.710497 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -50.663 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -24.357 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: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -348.256030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.256030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.256030 (E_RNA) where: Base-Base interactions energy: -157.092 where: short stacking energy: -91.798 Base-Backbone interact. energy: -0.237 local terms energy: -190.927662 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -54.288 flat angles C4'-P-C4' energy: -50.693 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -10.057 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: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -236.197624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.197624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.197624 (E_RNA) where: Base-Base interactions energy: -83.724 where: short stacking energy: -61.719 Base-Backbone interact. energy: -1.214 local terms energy: -151.259838 where: bonds (distance) C4'-P energy: -47.468 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: 4.961 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: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -927.305178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.305178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.305178 (E_RNA) where: Base-Base interactions energy: -628.957 where: short stacking energy: -269.640 Base-Backbone interact. energy: -2.097 local terms energy: -296.251283 where: bonds (distance) C4'-P energy: -57.453 bonds (distance) P-C4' energy: -54.919 flat angles C4'-P-C4' energy: -65.057 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -82.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -890.075529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.075529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.075529 (E_RNA) where: Base-Base interactions energy: -625.312 where: short stacking energy: -236.131 Base-Backbone interact. energy: 1.200 local terms energy: -265.963431 where: bonds (distance) C4'-P energy: -59.455 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -53.427 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -68.974 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: 137 Temperature: 1.000000 Total energy: -799.464360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.464360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.464360 (E_RNA) where: Base-Base interactions energy: -526.171 where: short stacking energy: -241.666 Base-Backbone interact. energy: -0.710 local terms energy: -272.583211 where: bonds (distance) C4'-P energy: -49.467 bonds (distance) P-C4' energy: -54.712 flat angles C4'-P-C4' energy: -62.112 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -70.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -764.793462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.793462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.793462 (E_RNA) where: Base-Base interactions energy: -513.766 where: short stacking energy: -222.213 Base-Backbone interact. energy: 0.504 local terms energy: -251.530751 where: bonds (distance) C4'-P energy: -52.580 bonds (distance) P-C4' energy: -53.396 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -37.728 tors. eta vs tors. theta energy: -53.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -659.486722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.486722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.486722 (E_RNA) where: Base-Base interactions energy: -418.700 where: short stacking energy: -182.237 Base-Backbone interact. energy: 0.542 local terms energy: -241.328606 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -55.423 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -614.521450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.521450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.521450 (E_RNA) where: Base-Base interactions energy: -395.791 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.729 local terms energy: -218.001554 where: bonds (distance) C4'-P energy: -49.430 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -499.946612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.946612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.946612 (E_RNA) where: Base-Base interactions energy: -300.408 where: short stacking energy: -159.983 Base-Backbone interact. energy: -1.766 local terms energy: -197.772823 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -54.370 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -486.496123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.496123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.496123 (E_RNA) where: Base-Base interactions energy: -280.940 where: short stacking energy: -139.531 Base-Backbone interact. energy: 0.645 local terms energy: -206.201062 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -51.639 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -40.049 tors. eta vs tors. theta energy: -18.495 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: 137 Temperature: 1.300000 Total energy: -340.079622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.079622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.079622 (E_RNA) where: Base-Base interactions energy: -159.916 where: short stacking energy: -97.163 Base-Backbone interact. energy: -0.322 local terms energy: -179.841152 where: bonds (distance) C4'-P energy: -50.024 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -8.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -229.818150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.818150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.818150 (E_RNA) where: Base-Base interactions energy: -98.214 where: short stacking energy: -91.251 Base-Backbone interact. energy: -0.198 local terms energy: -131.405644 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -1.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -910.105532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.105532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.105532 (E_RNA) where: Base-Base interactions energy: -618.919 where: short stacking energy: -282.229 Base-Backbone interact. energy: -4.669 local terms energy: -286.516583 where: bonds (distance) C4'-P energy: -52.319 bonds (distance) P-C4' energy: -55.941 flat angles C4'-P-C4' energy: -57.757 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -81.354 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: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -896.914124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.914124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.914124 (E_RNA) where: Base-Base interactions energy: -618.544 where: short stacking energy: -246.340 Base-Backbone interact. energy: -4.654 local terms energy: -273.716619 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -56.132 flat angles C4'-P-C4' energy: -58.418 flat angles P-C4'-P energy: -41.299 tors. eta vs tors. theta energy: -75.390 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: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -811.480155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.480155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.480155 (E_RNA) where: Base-Base interactions energy: -544.863 where: short stacking energy: -240.390 Base-Backbone interact. energy: -0.799 local terms energy: -265.818262 where: bonds (distance) C4'-P energy: -54.150 bonds (distance) P-C4' energy: -54.218 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -67.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -740.301700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.301700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.301700 (E_RNA) where: Base-Base interactions energy: -482.924 where: short stacking energy: -209.962 Base-Backbone interact. energy: -3.299 local terms energy: -254.078382 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -56.578 flat angles C4'-P-C4' energy: -56.235 flat angles P-C4'-P energy: -45.415 tors. eta vs tors. theta energy: -56.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -699.903390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.903390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.903390 (E_RNA) where: Base-Base interactions energy: -458.557 where: short stacking energy: -222.446 Base-Backbone interact. energy: -0.671 local terms energy: -240.674779 where: bonds (distance) C4'-P energy: -49.822 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -60.686 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -54.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -650.953228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.953228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.953228 (E_RNA) where: Base-Base interactions energy: -428.829 where: short stacking energy: -190.560 Base-Backbone interact. energy: -0.083 local terms energy: -222.041234 where: bonds (distance) C4'-P energy: -51.207 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -53.061 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -43.426 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: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -577.380567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.380567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.380567 (E_RNA) where: Base-Base interactions energy: -356.057 where: short stacking energy: -180.183 Base-Backbone interact. energy: 0.224 local terms energy: -221.546814 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -53.934 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -40.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -479.987083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.987083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.987083 (E_RNA) where: Base-Base interactions energy: -278.381 where: short stacking energy: -136.395 Base-Backbone interact. energy: -0.829 local terms energy: -200.777253 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -24.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -341.221380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.221380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.221380 (E_RNA) where: Base-Base interactions energy: -162.051 where: short stacking energy: -95.269 Base-Backbone interact. energy: 1.575 local terms energy: -180.745378 where: bonds (distance) C4'-P energy: -49.468 bonds (distance) P-C4' energy: -51.977 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -16.836 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: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -245.343293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.343293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.343293 (E_RNA) where: Base-Base interactions energy: -82.529 where: short stacking energy: -62.793 Base-Backbone interact. energy: -1.346 local terms energy: -161.468817 where: bonds (distance) C4'-P energy: -50.353 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: 4.702 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: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -905.555132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.555132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.555132 (E_RNA) where: Base-Base interactions energy: -623.786 where: short stacking energy: -276.701 Base-Backbone interact. energy: -0.302 local terms energy: -281.466941 where: bonds (distance) C4'-P energy: -51.182 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -58.442 flat angles P-C4'-P energy: -44.539 tors. eta vs tors. theta energy: -80.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -884.039583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.039583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.039583 (E_RNA) where: Base-Base interactions energy: -608.458 where: short stacking energy: -228.105 Base-Backbone interact. energy: -2.334 local terms energy: -273.248013 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -60.834 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -72.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -798.908827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.908827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.908827 (E_RNA) where: Base-Base interactions energy: -534.325 where: short stacking energy: -231.897 Base-Backbone interact. energy: -1.101 local terms energy: -263.482818 where: bonds (distance) C4'-P energy: -52.782 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -55.564 flat angles P-C4'-P energy: -41.517 tors. eta vs tors. theta energy: -69.333 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: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -701.287961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.287961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.287961 (E_RNA) where: Base-Base interactions energy: -456.751 where: short stacking energy: -218.032 Base-Backbone interact. energy: 1.242 local terms energy: -245.779578 where: bonds (distance) C4'-P energy: -48.658 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -59.410 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -56.985 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: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -708.292099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.292099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.292099 (E_RNA) where: Base-Base interactions energy: -469.524 where: short stacking energy: -226.601 Base-Backbone interact. energy: -1.190 local terms energy: -237.578138 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -50.574 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -60.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -610.760029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.760029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.760029 (E_RNA) where: Base-Base interactions energy: -378.897 where: short stacking energy: -172.858 Base-Backbone interact. energy: -1.211 local terms energy: -230.651749 where: bonds (distance) C4'-P energy: -50.911 bonds (distance) P-C4' energy: -50.260 flat angles C4'-P-C4' energy: -58.411 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -518.510371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.510371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.510371 (E_RNA) where: Base-Base interactions energy: -294.590 where: short stacking energy: -150.253 Base-Backbone interact. energy: -0.945 local terms energy: -222.974772 where: bonds (distance) C4'-P energy: -57.081 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -50.222 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -38.424 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: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -519.680394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.680394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.680394 (E_RNA) where: Base-Base interactions energy: -317.711 where: short stacking energy: -154.845 Base-Backbone interact. energy: 3.769 local terms energy: -205.737911 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -54.753 flat angles P-C4'-P energy: -39.333 tors. eta vs tors. theta energy: -28.757 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: 139 Temperature: 1.300000 Total energy: -349.872384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.872384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.872384 (E_RNA) where: Base-Base interactions energy: -185.288 where: short stacking energy: -114.268 Base-Backbone interact. energy: 1.624 local terms energy: -166.208181 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -19.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -244.553109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.553109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.553109 (E_RNA) where: Base-Base interactions energy: -83.726 where: short stacking energy: -61.597 Base-Backbone interact. energy: -2.835 local terms energy: -157.992583 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -37.149 tors. eta vs tors. theta energy: 4.382 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: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -908.941596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.941596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.941596 (E_RNA) where: Base-Base interactions energy: -600.994 where: short stacking energy: -262.288 Base-Backbone interact. energy: -3.106 local terms energy: -304.841389 where: bonds (distance) C4'-P energy: -58.790 bonds (distance) P-C4' energy: -54.362 flat angles C4'-P-C4' energy: -63.833 flat angles P-C4'-P energy: -44.059 tors. eta vs tors. theta energy: -83.798 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: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -876.133672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.133672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.133672 (E_RNA) where: Base-Base interactions energy: -615.211 where: short stacking energy: -252.172 Base-Backbone interact. energy: -1.914 local terms energy: -259.008523 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -53.266 flat angles C4'-P-C4' energy: -60.957 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -68.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -800.830783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.830783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.830783 (E_RNA) where: Base-Base interactions energy: -523.734 where: short stacking energy: -240.296 Base-Backbone interact. energy: -3.120 local terms energy: -273.977428 where: bonds (distance) C4'-P energy: -50.824 bonds (distance) P-C4' energy: -56.873 flat angles C4'-P-C4' energy: -56.219 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -73.107 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: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -727.821992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.821992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.821992 (E_RNA) where: Base-Base interactions energy: -477.122 where: short stacking energy: -211.360 Base-Backbone interact. energy: -1.332 local terms energy: -249.368669 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -53.505 flat angles C4'-P-C4' energy: -55.530 flat angles P-C4'-P energy: -41.488 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -663.898797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.898797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.898797 (E_RNA) where: Base-Base interactions energy: -409.377 where: short stacking energy: -217.160 Base-Backbone interact. energy: -0.560 local terms energy: -253.961947 where: bonds (distance) C4'-P energy: -51.145 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -59.186 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -55.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -633.374157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.374157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.374157 (E_RNA) where: Base-Base interactions energy: -404.888 where: short stacking energy: -192.654 Base-Backbone interact. energy: 0.246 local terms energy: -228.732541 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -522.464961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.464961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.464961 (E_RNA) where: Base-Base interactions energy: -305.599 where: short stacking energy: -153.353 Base-Backbone interact. energy: -0.861 local terms energy: -216.004546 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -56.295 flat angles C4'-P-C4' energy: -57.518 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -27.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -457.481440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.481440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.481440 (E_RNA) where: Base-Base interactions energy: -268.643 where: short stacking energy: -139.685 Base-Backbone interact. energy: -1.817 local terms energy: -187.021822 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -55.012 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -21.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -327.645510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.645510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.645510 (E_RNA) where: Base-Base interactions energy: -161.498 where: short stacking energy: -90.464 Base-Backbone interact. energy: -0.390 local terms energy: -165.757468 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -1.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -242.905901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.905901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.905901 (E_RNA) where: Base-Base interactions energy: -86.411 where: short stacking energy: -66.494 Base-Backbone interact. energy: 0.084 local terms energy: -156.578338 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -55.561 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: 4.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -891.447002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.447002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.447002 (E_RNA) where: Base-Base interactions energy: -602.510 where: short stacking energy: -265.360 Base-Backbone interact. energy: -4.356 local terms energy: -284.580383 where: bonds (distance) C4'-P energy: -62.662 bonds (distance) P-C4' energy: -53.261 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -36.187 tors. eta vs tors. theta energy: -79.732 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: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -887.248399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.248399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.248399 (E_RNA) where: Base-Base interactions energy: -603.652 where: short stacking energy: -254.468 Base-Backbone interact. energy: -0.365 local terms energy: -283.230937 where: bonds (distance) C4'-P energy: -46.282 bonds (distance) P-C4' energy: -58.456 flat angles C4'-P-C4' energy: -61.086 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -78.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -798.892115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.892115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.892115 (E_RNA) where: Base-Base interactions energy: -529.963 where: short stacking energy: -248.957 Base-Backbone interact. energy: -0.077 local terms energy: -268.852439 where: bonds (distance) C4'-P energy: -53.609 bonds (distance) P-C4' energy: -56.442 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -38.235 tors. eta vs tors. theta energy: -68.563 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: 141 Temperature: 1.050000 Total energy: -732.599451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.599451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.599451 (E_RNA) where: Base-Base interactions energy: -472.048 where: short stacking energy: -207.526 Base-Backbone interact. energy: -0.092 local terms energy: -260.459358 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -52.039 flat angles C4'-P-C4' energy: -60.967 flat angles P-C4'-P energy: -37.559 tors. eta vs tors. theta energy: -63.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -653.047632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.047632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.047632 (E_RNA) where: Base-Base interactions energy: -409.682 where: short stacking energy: -200.464 Base-Backbone interact. energy: -1.282 local terms energy: -242.084203 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -58.157 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -651.773158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.773158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.773158 (E_RNA) where: Base-Base interactions energy: -405.133 where: short stacking energy: -204.705 Base-Backbone interact. energy: -0.821 local terms energy: -245.819314 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -52.705 flat angles C4'-P-C4' energy: -61.342 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -54.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -431.120120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.120120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.120120 (E_RNA) where: Base-Base interactions energy: -251.837 where: short stacking energy: -103.780 Base-Backbone interact. energy: -2.264 local terms energy: -177.018404 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -55.861 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -3.415 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: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -490.806674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.806674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.806674 (E_RNA) where: Base-Base interactions energy: -282.889 where: short stacking energy: -143.414 Base-Backbone interact. energy: -1.082 local terms energy: -206.836300 where: bonds (distance) C4'-P energy: -53.399 bonds (distance) P-C4' energy: -51.095 flat angles C4'-P-C4' energy: -46.334 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -318.277632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.277632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.277632 (E_RNA) where: Base-Base interactions energy: -153.669 where: short stacking energy: -82.427 Base-Backbone interact. energy: -1.058 local terms energy: -163.550903 where: bonds (distance) C4'-P energy: -51.738 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -0.851 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: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -238.648966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.648966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.648966 (E_RNA) where: Base-Base interactions energy: -93.276 where: short stacking energy: -74.788 Base-Backbone interact. energy: -1.099 local terms energy: -144.274121 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -4.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -901.124301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.124301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.124301 (E_RNA) where: Base-Base interactions energy: -605.787 where: short stacking energy: -259.691 Base-Backbone interact. energy: -1.866 local terms energy: -293.472177 where: bonds (distance) C4'-P energy: -55.870 bonds (distance) P-C4' energy: -59.083 flat angles C4'-P-C4' energy: -64.056 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -78.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -904.710174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.710174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.710174 (E_RNA) where: Base-Base interactions energy: -618.775 where: short stacking energy: -256.363 Base-Backbone interact. energy: -3.398 local terms energy: -282.537298 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -57.268 flat angles C4'-P-C4' energy: -63.783 flat angles P-C4'-P energy: -41.160 tors. eta vs tors. theta energy: -71.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -798.074082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.074082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.074082 (E_RNA) where: Base-Base interactions energy: -537.125 where: short stacking energy: -231.403 Base-Backbone interact. energy: 0.089 local terms energy: -261.037517 where: bonds (distance) C4'-P energy: -58.548 bonds (distance) P-C4' energy: -57.267 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -64.412 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: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -747.002498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.002498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.002498 (E_RNA) where: Base-Base interactions energy: -477.915 where: short stacking energy: -234.349 Base-Backbone interact. energy: -0.861 local terms energy: -268.226808 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -55.123 flat angles C4'-P-C4' energy: -59.468 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -68.727 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: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -667.272393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.272393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.272393 (E_RNA) where: Base-Base interactions energy: -437.970 where: short stacking energy: -192.974 Base-Backbone interact. energy: 1.655 local terms energy: -230.957766 where: bonds (distance) C4'-P energy: -49.383 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -57.346 flat angles P-C4'-P energy: -42.042 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -636.641754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.641754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.641754 (E_RNA) where: Base-Base interactions energy: -398.416 where: short stacking energy: -196.157 Base-Backbone interact. energy: -0.672 local terms energy: -237.554120 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -55.800 flat angles C4'-P-C4' energy: -49.465 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -553.283631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.283631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.283631 (E_RNA) where: Base-Base interactions energy: -331.494 where: short stacking energy: -157.148 Base-Backbone interact. energy: -1.674 local terms energy: -220.115864 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -43.272 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -393.582136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.582136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.582136 (E_RNA) where: Base-Base interactions energy: -213.828 where: short stacking energy: -124.071 Base-Backbone interact. energy: -0.714 local terms energy: -179.039521 where: bonds (distance) C4'-P energy: -50.569 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -15.868 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: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -313.798421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.798421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.798421 (E_RNA) where: Base-Base interactions energy: -142.877 where: short stacking energy: -76.547 Base-Backbone interact. energy: 1.418 local terms energy: -172.339506 where: bonds (distance) C4'-P energy: -51.175 bonds (distance) P-C4' energy: -52.483 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: 0.897 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: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -254.956220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.956220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.956220 (E_RNA) where: Base-Base interactions energy: -105.627 where: short stacking energy: -81.620 Base-Backbone interact. energy: -0.296 local terms energy: -149.033326 where: bonds (distance) C4'-P energy: -55.119 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -8.067 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: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -902.726138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.726138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.726138 (E_RNA) where: Base-Base interactions energy: -599.711 where: short stacking energy: -272.362 Base-Backbone interact. energy: -1.152 local terms energy: -301.863506 where: bonds (distance) C4'-P energy: -54.540 bonds (distance) P-C4' energy: -59.548 flat angles C4'-P-C4' energy: -60.589 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -87.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -889.966665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.966665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.966665 (E_RNA) where: Base-Base interactions energy: -613.796 where: short stacking energy: -266.624 Base-Backbone interact. energy: -1.565 local terms energy: -274.606340 where: bonds (distance) C4'-P energy: -52.427 bonds (distance) P-C4' energy: -55.306 flat angles C4'-P-C4' energy: -58.558 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -72.049 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: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -778.992629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.992629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.992629 (E_RNA) where: Base-Base interactions energy: -499.650 where: short stacking energy: -235.493 Base-Backbone interact. energy: -0.231 local terms energy: -279.111431 where: bonds (distance) C4'-P energy: -59.667 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -55.458 flat angles P-C4'-P energy: -44.833 tors. eta vs tors. theta energy: -70.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -748.826743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.826743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.826743 (E_RNA) where: Base-Base interactions energy: -506.448 where: short stacking energy: -212.431 Base-Backbone interact. energy: -1.280 local terms energy: -241.098587 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -45.712 flat angles C4'-P-C4' energy: -56.452 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -57.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -692.753535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.753535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.753535 (E_RNA) where: Base-Base interactions energy: -461.551 where: short stacking energy: -206.783 Base-Backbone interact. energy: 1.301 local terms energy: -232.503583 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -52.984 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -54.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -678.199717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.199717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.199717 (E_RNA) where: Base-Base interactions energy: -429.798 where: short stacking energy: -212.401 Base-Backbone interact. energy: -0.484 local terms energy: -247.917477 where: bonds (distance) C4'-P energy: -49.719 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -58.667 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -60.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -581.338034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.338034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.338034 (E_RNA) where: Base-Base interactions energy: -367.356 where: short stacking energy: -182.180 Base-Backbone interact. energy: -0.809 local terms energy: -213.173466 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -52.446 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -29.480 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: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -426.032888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.032888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.032888 (E_RNA) where: Base-Base interactions energy: -232.705 where: short stacking energy: -115.901 Base-Backbone interact. energy: -1.178 local terms energy: -192.150229 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -57.591 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -13.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -272.537106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.537106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.537106 (E_RNA) where: Base-Base interactions energy: -106.123 where: short stacking energy: -67.350 Base-Backbone interact. energy: 0.698 local terms energy: -167.112179 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -53.345 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: 0.266 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: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -228.426928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.426928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.426928 (E_RNA) where: Base-Base interactions energy: -82.624 where: short stacking energy: -75.702 Base-Backbone interact. energy: 0.558 local terms energy: -146.360914 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: 4.827 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: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -917.155281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.155281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.155281 (E_RNA) where: Base-Base interactions energy: -628.215 where: short stacking energy: -273.665 Base-Backbone interact. energy: -0.534 local terms energy: -288.406801 where: bonds (distance) C4'-P energy: -55.982 bonds (distance) P-C4' energy: -60.010 flat angles C4'-P-C4' energy: -59.722 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -77.442 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: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -892.036559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.036559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.036559 (E_RNA) where: Base-Base interactions energy: -592.913 where: short stacking energy: -255.065 Base-Backbone interact. energy: -2.181 local terms energy: -296.942962 where: bonds (distance) C4'-P energy: -55.668 bonds (distance) P-C4' energy: -58.081 flat angles C4'-P-C4' energy: -60.170 flat angles P-C4'-P energy: -43.574 tors. eta vs tors. theta energy: -79.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -786.583582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.583582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.583582 (E_RNA) where: Base-Base interactions energy: -522.169 where: short stacking energy: -248.638 Base-Backbone interact. energy: -1.111 local terms energy: -263.303837 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -54.686 flat angles C4'-P-C4' energy: -58.676 flat angles P-C4'-P energy: -39.909 tors. eta vs tors. theta energy: -66.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -742.566204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.566204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.566204 (E_RNA) where: Base-Base interactions energy: -493.662 where: short stacking energy: -205.606 Base-Backbone interact. energy: -2.750 local terms energy: -246.153750 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -57.329 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -53.948 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: 144 Temperature: 1.100000 Total energy: -690.009541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.009541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.009541 (E_RNA) where: Base-Base interactions energy: -445.528 where: short stacking energy: -226.653 Base-Backbone interact. energy: -0.575 local terms energy: -243.906886 where: bonds (distance) C4'-P energy: -54.150 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -59.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -651.306867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.306867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.306867 (E_RNA) where: Base-Base interactions energy: -416.202 where: short stacking energy: -192.053 Base-Backbone interact. energy: 0.268 local terms energy: -235.373023 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -56.038 flat angles C4'-P-C4' energy: -55.561 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -509.111657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.111657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.111657 (E_RNA) where: Base-Base interactions energy: -303.541 where: short stacking energy: -144.402 Base-Backbone interact. energy: -0.945 local terms energy: -204.625274 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -28.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -361.504943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.504943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.504943 (E_RNA) where: Base-Base interactions energy: -196.681 where: short stacking energy: -101.704 Base-Backbone interact. energy: 3.369 local terms energy: -168.192944 where: bonds (distance) C4'-P energy: -50.555 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -4.058 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: 144 Temperature: 1.300000 Total energy: -258.865339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.865339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.865339 (E_RNA) where: Base-Base interactions energy: -99.795 where: short stacking energy: -92.349 Base-Backbone interact. energy: -0.683 local terms energy: -158.387237 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -8.260 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: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -216.385257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.385257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.385257 (E_RNA) where: Base-Base interactions energy: -74.140 where: short stacking energy: -68.881 Base-Backbone interact. energy: 0.828 local terms energy: -143.073608 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: 6.565 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: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -942.464521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.464521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.464521 (E_RNA) where: Base-Base interactions energy: -652.619 where: short stacking energy: -273.194 Base-Backbone interact. energy: -2.012 local terms energy: -287.833272 where: bonds (distance) C4'-P energy: -53.091 bonds (distance) P-C4' energy: -57.236 flat angles C4'-P-C4' energy: -61.590 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -75.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -899.397760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.397760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.397760 (E_RNA) where: Base-Base interactions energy: -598.410 where: short stacking energy: -248.412 Base-Backbone interact. energy: 0.165 local terms energy: -301.152100 where: bonds (distance) C4'-P energy: -58.885 bonds (distance) P-C4' energy: -59.245 flat angles C4'-P-C4' energy: -59.448 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -86.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -779.101187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.101187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.101187 (E_RNA) where: Base-Base interactions energy: -521.689 where: short stacking energy: -253.300 Base-Backbone interact. energy: -1.878 local terms energy: -255.533940 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -55.982 flat angles C4'-P-C4' energy: -60.310 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -76.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -723.485181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.485181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.485181 (E_RNA) where: Base-Base interactions energy: -474.745 where: short stacking energy: -216.073 Base-Backbone interact. energy: -0.673 local terms energy: -248.066910 where: bonds (distance) C4'-P energy: -51.779 bonds (distance) P-C4' energy: -52.727 flat angles C4'-P-C4' energy: -59.731 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -54.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -722.995910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.995910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.995910 (E_RNA) where: Base-Base interactions energy: -484.628 where: short stacking energy: -211.715 Base-Backbone interact. energy: 2.582 local terms energy: -240.950026 where: bonds (distance) C4'-P energy: -52.627 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -56.306 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -53.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -626.105585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.105585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.105585 (E_RNA) where: Base-Base interactions energy: -429.810 where: short stacking energy: -179.342 Base-Backbone interact. energy: -1.346 local terms energy: -194.949299 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -58.165 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -29.606 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: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -536.793207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.793207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.793207 (E_RNA) where: Base-Base interactions energy: -320.679 where: short stacking energy: -143.346 Base-Backbone interact. energy: -2.724 local terms energy: -213.390802 where: bonds (distance) C4'-P energy: -56.581 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -366.848300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.848300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.848300 (E_RNA) where: Base-Base interactions energy: -181.785 where: short stacking energy: -116.047 Base-Backbone interact. energy: -1.209 local terms energy: -183.854114 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -16.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -255.491422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.491422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.491422 (E_RNA) where: Base-Base interactions energy: -81.830 where: short stacking energy: -69.156 Base-Backbone interact. energy: -0.939 local terms energy: -172.723145 where: bonds (distance) C4'-P energy: -55.505 bonds (distance) P-C4' energy: -48.337 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: 5.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -232.953702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.953702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.953702 (E_RNA) where: Base-Base interactions energy: -84.239 where: short stacking energy: -68.279 Base-Backbone interact. energy: -0.526 local terms energy: -148.188658 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -50.252 flat angles C4'-P-C4' energy: -44.353 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: 16.467 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: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -937.788157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.788157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.788157 (E_RNA) where: Base-Base interactions energy: -651.891 where: short stacking energy: -276.170 Base-Backbone interact. energy: -1.978 local terms energy: -283.918542 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -59.980 flat angles C4'-P-C4' energy: -58.815 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -78.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -877.166089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.166089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.166089 (E_RNA) where: Base-Base interactions energy: -591.970 where: short stacking energy: -258.624 Base-Backbone interact. energy: -1.733 local terms energy: -283.463071 where: bonds (distance) C4'-P energy: -51.078 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -61.318 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -83.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -816.019242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.019242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.019242 (E_RNA) where: Base-Base interactions energy: -533.444 where: short stacking energy: -272.378 Base-Backbone interact. energy: -1.497 local terms energy: -281.078060 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -66.401 flat angles C4'-P-C4' energy: -50.883 flat angles P-C4'-P energy: -45.335 tors. eta vs tors. theta energy: -72.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -725.498328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.498328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.498328 (E_RNA) where: Base-Base interactions energy: -480.924 where: short stacking energy: -224.251 Base-Backbone interact. energy: -2.430 local terms energy: -242.143962 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -56.037 flat angles P-C4'-P energy: -38.902 tors. eta vs tors. theta energy: -56.239 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: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -740.706021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.706021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.706021 (E_RNA) where: Base-Base interactions energy: -495.747 where: short stacking energy: -216.352 Base-Backbone interact. energy: -1.159 local terms energy: -243.799762 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -59.008 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -57.041 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: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -658.187866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.187866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.187866 (E_RNA) where: Base-Base interactions energy: -427.433 where: short stacking energy: -190.946 Base-Backbone interact. energy: -1.735 local terms energy: -229.020094 where: bonds (distance) C4'-P energy: -50.014 bonds (distance) P-C4' energy: -58.330 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -30.398 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: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -529.338450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.338450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.338450 (E_RNA) where: Base-Base interactions energy: -321.433 where: short stacking energy: -143.230 Base-Backbone interact. energy: 1.387 local terms energy: -209.292936 where: bonds (distance) C4'-P energy: -51.871 bonds (distance) P-C4' energy: -50.898 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -34.526 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: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -380.297628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.297628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.297628 (E_RNA) where: Base-Base interactions energy: -185.280 where: short stacking energy: -117.731 Base-Backbone interact. energy: -1.926 local terms energy: -193.091877 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -55.012 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -25.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -257.891497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.891497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.891497 (E_RNA) where: Base-Base interactions energy: -84.242 where: short stacking energy: -75.519 Base-Backbone interact. energy: 0.719 local terms energy: -174.368232 where: bonds (distance) C4'-P energy: -54.356 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: 6.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -256.075384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.075384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.075384 (E_RNA) where: Base-Base interactions energy: -100.867 where: short stacking energy: -83.949 Base-Backbone interact. energy: -2.145 local terms energy: -153.063420 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -1.591 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: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -948.369435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.369435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.369435 (E_RNA) where: Base-Base interactions energy: -649.914 where: short stacking energy: -253.881 Base-Backbone interact. energy: -0.407 local terms energy: -298.048265 where: bonds (distance) C4'-P energy: -61.823 bonds (distance) P-C4' energy: -55.539 flat angles C4'-P-C4' energy: -60.771 flat angles P-C4'-P energy: -41.972 tors. eta vs tors. theta energy: -77.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -877.639124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.639124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.639124 (E_RNA) where: Base-Base interactions energy: -580.829 where: short stacking energy: -253.701 Base-Backbone interact. energy: -2.320 local terms energy: -294.490076 where: bonds (distance) C4'-P energy: -50.759 bonds (distance) P-C4' energy: -59.393 flat angles C4'-P-C4' energy: -64.596 flat angles P-C4'-P energy: -40.267 tors. eta vs tors. theta energy: -79.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -810.119195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.119195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.119195 (E_RNA) where: Base-Base interactions energy: -533.415 where: short stacking energy: -234.666 Base-Backbone interact. energy: -1.179 local terms energy: -275.525452 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -57.112 flat angles C4'-P-C4' energy: -65.381 flat angles P-C4'-P energy: -40.069 tors. eta vs tors. theta energy: -70.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -731.028797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.028797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.028797 (E_RNA) where: Base-Base interactions energy: -464.843 where: short stacking energy: -208.685 Base-Backbone interact. energy: -0.908 local terms energy: -265.278356 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -51.364 flat angles C4'-P-C4' energy: -59.572 flat angles P-C4'-P energy: -43.853 tors. eta vs tors. theta energy: -64.469 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: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -712.306558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.306558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.306558 (E_RNA) where: Base-Base interactions energy: -468.471 where: short stacking energy: -200.294 Base-Backbone interact. energy: -1.747 local terms energy: -242.087884 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -53.291 flat angles P-C4'-P energy: -40.323 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -638.161476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.161476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.161476 (E_RNA) where: Base-Base interactions energy: -414.625 where: short stacking energy: -200.233 Base-Backbone interact. energy: -0.477 local terms energy: -223.059455 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -57.928 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -527.669138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.669138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.669138 (E_RNA) where: Base-Base interactions energy: -323.457 where: short stacking energy: -149.339 Base-Backbone interact. energy: 2.845 local terms energy: -207.057420 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -55.657 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -26.245 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: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -426.706987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.706987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.706987 (E_RNA) where: Base-Base interactions energy: -245.334 where: short stacking energy: -111.750 Base-Backbone interact. energy: 0.436 local terms energy: -181.808433 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -48.028 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -12.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -253.373682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.373682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.373682 (E_RNA) where: Base-Base interactions energy: -90.207 where: short stacking energy: -65.691 Base-Backbone interact. energy: -0.967 local terms energy: -162.199362 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: 3.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -245.955293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.955293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.955293 (E_RNA) where: Base-Base interactions energy: -104.514 where: short stacking energy: -70.485 Base-Backbone interact. energy: 1.479 local terms energy: -142.920002 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -46.457 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: 7.589 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: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -901.192888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.192888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.192888 (E_RNA) where: Base-Base interactions energy: -615.743 where: short stacking energy: -269.115 Base-Backbone interact. energy: -1.532 local terms energy: -283.917961 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -59.116 flat angles C4'-P-C4' energy: -60.018 flat angles P-C4'-P energy: -41.485 tors. eta vs tors. theta energy: -77.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -905.359142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.359142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.359142 (E_RNA) where: Base-Base interactions energy: -619.928 where: short stacking energy: -271.510 Base-Backbone interact. energy: 4.503 local terms energy: -289.933343 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -54.827 flat angles C4'-P-C4' energy: -64.799 flat angles P-C4'-P energy: -41.671 tors. eta vs tors. theta energy: -79.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -811.344389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.344389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.344389 (E_RNA) where: Base-Base interactions energy: -540.266 where: short stacking energy: -255.568 Base-Backbone interact. energy: -0.690 local terms energy: -270.387732 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -51.451 flat angles C4'-P-C4' energy: -54.479 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -75.440 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: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -758.764935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.764935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.764935 (E_RNA) where: Base-Base interactions energy: -493.487 where: short stacking energy: -255.075 Base-Backbone interact. energy: -1.463 local terms energy: -263.814858 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -55.714 flat angles C4'-P-C4' energy: -54.552 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -71.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -750.387384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.387384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.387384 (E_RNA) where: Base-Base interactions energy: -500.841 where: short stacking energy: -229.951 Base-Backbone interact. energy: 1.919 local terms energy: -251.465147 where: bonds (distance) C4'-P energy: -47.090 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -60.507 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -61.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -648.626508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.626508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.626508 (E_RNA) where: Base-Base interactions energy: -419.366 where: short stacking energy: -194.950 Base-Backbone interact. energy: -1.712 local terms energy: -227.549081 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -54.517 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -542.623901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.623901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.623901 (E_RNA) where: Base-Base interactions energy: -338.546 where: short stacking energy: -171.874 Base-Backbone interact. energy: -0.618 local terms energy: -203.460375 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -48.774 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -484.914667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.914667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.914667 (E_RNA) where: Base-Base interactions energy: -306.355 where: short stacking energy: -147.969 Base-Backbone interact. energy: 0.877 local terms energy: -179.437233 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -27.426 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: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -286.793642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.793642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.793642 (E_RNA) where: Base-Base interactions energy: -115.916 where: short stacking energy: -80.129 Base-Backbone interact. energy: -2.695 local terms energy: -168.182191 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -54.971 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: 4.551 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: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -236.812365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.812365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.812365 (E_RNA) where: Base-Base interactions energy: -80.514 where: short stacking energy: -75.525 Base-Backbone interact. energy: -0.895 local terms energy: -155.404028 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: 12.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -883.473989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.473989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.473989 (E_RNA) where: Base-Base interactions energy: -600.440 where: short stacking energy: -265.723 Base-Backbone interact. energy: -1.196 local terms energy: -281.837954 where: bonds (distance) C4'-P energy: -60.389 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -62.146 flat angles P-C4'-P energy: -42.177 tors. eta vs tors. theta energy: -63.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -915.724606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.724606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.724606 (E_RNA) where: Base-Base interactions energy: -631.330 where: short stacking energy: -252.270 Base-Backbone interact. energy: -1.388 local terms energy: -283.006400 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -51.609 flat angles C4'-P-C4' energy: -63.267 flat angles P-C4'-P energy: -42.734 tors. eta vs tors. theta energy: -79.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -803.905069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.905069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.905069 (E_RNA) where: Base-Base interactions energy: -522.173 where: short stacking energy: -242.839 Base-Backbone interact. energy: -1.279 local terms energy: -280.453520 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -57.309 flat angles P-C4'-P energy: -45.903 tors. eta vs tors. theta energy: -78.770 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: 149 Temperature: 1.050000 Total energy: -785.174782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.174782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.174782 (E_RNA) where: Base-Base interactions energy: -513.051 where: short stacking energy: -247.577 Base-Backbone interact. energy: -1.596 local terms energy: -270.527232 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -60.946 flat angles P-C4'-P energy: -36.180 tors. eta vs tors. theta energy: -78.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -759.500003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.500003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.500003 (E_RNA) where: Base-Base interactions energy: -512.453 where: short stacking energy: -226.379 Base-Backbone interact. energy: 0.159 local terms energy: -247.206484 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -54.148 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -57.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -652.965518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.965518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.965518 (E_RNA) where: Base-Base interactions energy: -420.040 where: short stacking energy: -205.702 Base-Backbone interact. energy: -2.692 local terms energy: -230.233410 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -51.566 flat angles C4'-P-C4' energy: -57.560 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -50.660 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: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -526.122747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.122747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.122747 (E_RNA) where: Base-Base interactions energy: -328.103 where: short stacking energy: -156.010 Base-Backbone interact. energy: -0.483 local terms energy: -197.536429 where: bonds (distance) C4'-P energy: -53.004 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -529.450405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.450405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.450405 (E_RNA) where: Base-Base interactions energy: -318.408 where: short stacking energy: -149.065 Base-Backbone interact. energy: -1.551 local terms energy: -209.490937 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -53.424 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -33.437 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: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -243.043927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.043927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.043927 (E_RNA) where: Base-Base interactions energy: -91.434 where: short stacking energy: -86.448 Base-Backbone interact. energy: 0.971 local terms energy: -152.580847 where: bonds (distance) C4'-P energy: -48.831 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -0.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -237.622908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.622908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.622908 (E_RNA) where: Base-Base interactions energy: -82.464 where: short stacking energy: -77.784 Base-Backbone interact. energy: -0.184 local terms energy: -154.974718 where: bonds (distance) C4'-P energy: -51.298 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -6.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -929.113822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.113822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.113822 (E_RNA) where: Base-Base interactions energy: -635.865 where: short stacking energy: -275.124 Base-Backbone interact. energy: -1.601 local terms energy: -291.647479 where: bonds (distance) C4'-P energy: -52.223 bonds (distance) P-C4' energy: -50.922 flat angles C4'-P-C4' energy: -62.861 flat angles P-C4'-P energy: -41.715 tors. eta vs tors. theta energy: -83.926 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: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -886.416989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.416989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.416989 (E_RNA) where: Base-Base interactions energy: -599.533 where: short stacking energy: -264.795 Base-Backbone interact. energy: -2.110 local terms energy: -284.773336 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -63.769 flat angles P-C4'-P energy: -47.571 tors. eta vs tors. theta energy: -79.770 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: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -805.117658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.117658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.117658 (E_RNA) where: Base-Base interactions energy: -533.187 where: short stacking energy: -257.279 Base-Backbone interact. energy: -2.715 local terms energy: -269.215266 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -57.077 flat angles P-C4'-P energy: -42.154 tors. eta vs tors. theta energy: -76.582 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: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -782.972544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.972544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.972544 (E_RNA) where: Base-Base interactions energy: -513.013 where: short stacking energy: -238.689 Base-Backbone interact. energy: -2.287 local terms energy: -267.672238 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -57.003 flat angles C4'-P-C4' energy: -60.294 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -69.391 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: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -763.754914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.754914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.754914 (E_RNA) where: Base-Base interactions energy: -513.957 where: short stacking energy: -218.528 Base-Backbone interact. energy: -1.358 local terms energy: -248.439803 where: bonds (distance) C4'-P energy: -57.919 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -60.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -622.487657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.487657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.487657 (E_RNA) where: Base-Base interactions energy: -409.525 where: short stacking energy: -181.115 Base-Backbone interact. energy: -1.720 local terms energy: -211.242533 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -51.620 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -43.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -490.412312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.412312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.412312 (E_RNA) where: Base-Base interactions energy: -299.030 where: short stacking energy: -167.039 Base-Backbone interact. energy: -1.380 local terms energy: -190.002040 where: bonds (distance) C4'-P energy: -39.299 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -27.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -511.027095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.027095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.027095 (E_RNA) where: Base-Base interactions energy: -318.513 where: short stacking energy: -162.539 Base-Backbone interact. energy: -1.723 local terms energy: -190.790758 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -48.683 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -27.050 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: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -265.442062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.442062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.442062 (E_RNA) where: Base-Base interactions energy: -102.841 where: short stacking energy: -81.312 Base-Backbone interact. energy: 1.396 local terms energy: -163.996656 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -1.938 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: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -252.980340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.980340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.980340 (E_RNA) where: Base-Base interactions energy: -93.695 where: short stacking energy: -89.328 Base-Backbone interact. energy: 0.647 local terms energy: -159.932101 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -53.709 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: 0.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -933.065357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.065357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.065357 (E_RNA) where: Base-Base interactions energy: -650.863 where: short stacking energy: -273.757 Base-Backbone interact. energy: -1.824 local terms energy: -280.378422 where: bonds (distance) C4'-P energy: -49.546 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -64.353 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -80.460 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: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -894.483808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.483808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.483808 (E_RNA) where: Base-Base interactions energy: -615.983 where: short stacking energy: -281.120 Base-Backbone interact. energy: -2.175 local terms energy: -276.326487 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -56.508 flat angles C4'-P-C4' energy: -63.424 flat angles P-C4'-P energy: -37.823 tors. eta vs tors. theta energy: -78.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -814.524103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.524103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.524103 (E_RNA) where: Base-Base interactions energy: -549.463 where: short stacking energy: -257.525 Base-Backbone interact. energy: -1.471 local terms energy: -263.589918 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -50.652 flat angles C4'-P-C4' energy: -58.538 flat angles P-C4'-P energy: -37.842 tors. eta vs tors. theta energy: -72.107 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: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -767.430590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.430590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.430590 (E_RNA) where: Base-Base interactions energy: -508.879 where: short stacking energy: -240.704 Base-Backbone interact. energy: -0.061 local terms energy: -258.491265 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -53.804 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -69.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -742.277773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.277773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.277773 (E_RNA) where: Base-Base interactions energy: -499.165 where: short stacking energy: -221.967 Base-Backbone interact. energy: -1.191 local terms energy: -241.921421 where: bonds (distance) C4'-P energy: -50.766 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -51.196 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -62.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -618.604606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.604606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.604606 (E_RNA) where: Base-Base interactions energy: -383.025 where: short stacking energy: -184.045 Base-Backbone interact. energy: -0.589 local terms energy: -234.990424 where: bonds (distance) C4'-P energy: -55.958 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -506.706558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.706558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.706558 (E_RNA) where: Base-Base interactions energy: -297.964 where: short stacking energy: -150.405 Base-Backbone interact. energy: -0.401 local terms energy: -208.341616 where: bonds (distance) C4'-P energy: -58.047 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -47.922 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -29.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -474.629798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.629798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.629798 (E_RNA) where: Base-Base interactions energy: -283.410 where: short stacking energy: -124.798 Base-Backbone interact. energy: -0.717 local terms energy: -190.503562 where: bonds (distance) C4'-P energy: -57.270 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -36.484 tors. eta vs tors. theta energy: -16.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -258.432116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.432116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.432116 (E_RNA) where: Base-Base interactions energy: -104.985 where: short stacking energy: -71.583 Base-Backbone interact. energy: -1.365 local terms energy: -152.081275 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: 5.817 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: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -230.818341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.818341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.818341 (E_RNA) where: Base-Base interactions energy: -72.643 where: short stacking energy: -65.081 Base-Backbone interact. energy: -0.602 local terms energy: -157.573117 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -55.834 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: 0.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -923.781457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.781457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.781457 (E_RNA) where: Base-Base interactions energy: -635.404 where: short stacking energy: -263.533 Base-Backbone interact. energy: 0.167 local terms energy: -288.544583 where: bonds (distance) C4'-P energy: -51.701 bonds (distance) P-C4' energy: -51.405 flat angles C4'-P-C4' energy: -64.660 flat angles P-C4'-P energy: -41.368 tors. eta vs tors. theta energy: -79.411 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: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -887.368820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.368820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.368820 (E_RNA) where: Base-Base interactions energy: -587.966 where: short stacking energy: -270.093 Base-Backbone interact. energy: -1.413 local terms energy: -297.990124 where: bonds (distance) C4'-P energy: -59.539 bonds (distance) P-C4' energy: -57.998 flat angles C4'-P-C4' energy: -61.657 flat angles P-C4'-P energy: -39.968 tors. eta vs tors. theta energy: -78.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -807.714355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.714355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.714355 (E_RNA) where: Base-Base interactions energy: -523.326 where: short stacking energy: -250.417 Base-Backbone interact. energy: -0.494 local terms energy: -283.895258 where: bonds (distance) C4'-P energy: -48.812 bonds (distance) P-C4' energy: -63.017 flat angles C4'-P-C4' energy: -56.554 flat angles P-C4'-P energy: -42.417 tors. eta vs tors. theta energy: -73.096 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: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -758.282774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.282774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.282774 (E_RNA) where: Base-Base interactions energy: -491.469 where: short stacking energy: -222.286 Base-Backbone interact. energy: -1.142 local terms energy: -265.672304 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -62.443 flat angles C4'-P-C4' energy: -56.171 flat angles P-C4'-P energy: -42.549 tors. eta vs tors. theta energy: -64.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -744.453043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.453043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.453043 (E_RNA) where: Base-Base interactions energy: -502.799 where: short stacking energy: -205.391 Base-Backbone interact. energy: -2.970 local terms energy: -238.684228 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -55.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -607.798173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.798173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.798173 (E_RNA) where: Base-Base interactions energy: -390.750 where: short stacking energy: -178.658 Base-Backbone interact. energy: -0.799 local terms energy: -216.249863 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -521.409374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.409374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.409374 (E_RNA) where: Base-Base interactions energy: -289.312 where: short stacking energy: -148.381 Base-Backbone interact. energy: -1.709 local terms energy: -230.387837 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -56.672 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -45.457 tors. eta vs tors. theta energy: -30.047 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: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -493.212710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.212710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.212710 (E_RNA) where: Base-Base interactions energy: -306.620 where: short stacking energy: -137.180 Base-Backbone interact. energy: -2.675 local terms energy: -183.917320 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -26.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -274.254895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.254895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.254895 (E_RNA) where: Base-Base interactions energy: -103.898 where: short stacking energy: -97.801 Base-Backbone interact. energy: -0.587 local terms energy: -169.770409 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -19.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -261.412578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.412578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.412578 (E_RNA) where: Base-Base interactions energy: -95.660 where: short stacking energy: -67.747 Base-Backbone interact. energy: -0.698 local terms energy: -165.054309 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -49.500 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -1.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -930.871790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.871790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.871790 (E_RNA) where: Base-Base interactions energy: -636.160 where: short stacking energy: -280.387 Base-Backbone interact. energy: -0.375 local terms energy: -294.336959 where: bonds (distance) C4'-P energy: -58.874 bonds (distance) P-C4' energy: -59.864 flat angles C4'-P-C4' energy: -62.393 flat angles P-C4'-P energy: -39.241 tors. eta vs tors. theta energy: -73.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -896.197559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.197559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.197559 (E_RNA) where: Base-Base interactions energy: -608.712 where: short stacking energy: -272.808 Base-Backbone interact. energy: -1.556 local terms energy: -285.930103 where: bonds (distance) C4'-P energy: -53.261 bonds (distance) P-C4' energy: -53.133 flat angles C4'-P-C4' energy: -59.095 flat angles P-C4'-P energy: -47.128 tors. eta vs tors. theta energy: -73.313 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: 153 Temperature: 1.000000 Total energy: -802.074058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.074058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.074058 (E_RNA) where: Base-Base interactions energy: -522.843 where: short stacking energy: -242.205 Base-Backbone interact. energy: -0.738 local terms energy: -278.493508 where: bonds (distance) C4'-P energy: -50.132 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -60.804 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -73.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -793.045756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.045756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.045756 (E_RNA) where: Base-Base interactions energy: -552.339 where: short stacking energy: -226.706 Base-Backbone interact. energy: -1.524 local terms energy: -239.182939 where: bonds (distance) C4'-P energy: -47.172 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -41.858 tors. eta vs tors. theta energy: -60.118 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: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -728.617154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.617154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.617154 (E_RNA) where: Base-Base interactions energy: -469.872 where: short stacking energy: -219.864 Base-Backbone interact. energy: -1.221 local terms energy: -257.524491 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -61.387 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -72.318 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: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -593.533664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.533664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.533664 (E_RNA) where: Base-Base interactions energy: -378.357 where: short stacking energy: -190.588 Base-Backbone interact. energy: 4.044 local terms energy: -219.221490 where: bonds (distance) C4'-P energy: -52.546 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -507.025392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.025392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.025392 (E_RNA) where: Base-Base interactions energy: -298.827 where: short stacking energy: -152.499 Base-Backbone interact. energy: -0.453 local terms energy: -207.745394 where: bonds (distance) C4'-P energy: -51.849 bonds (distance) P-C4' energy: -55.664 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -29.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -482.401038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.401038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.401038 (E_RNA) where: Base-Base interactions energy: -278.144 where: short stacking energy: -136.039 Base-Backbone interact. energy: -1.807 local terms energy: -202.449960 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -33.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -244.277674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.277674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.277674 (E_RNA) where: Base-Base interactions energy: -89.979 where: short stacking energy: -78.795 Base-Backbone interact. energy: -0.980 local terms energy: -153.318756 where: bonds (distance) C4'-P energy: -54.088 bonds (distance) P-C4' energy: -54.414 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: 2.498 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: 153 Temperature: 1.350000 Total energy: -252.401627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.401627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.401627 (E_RNA) where: Base-Base interactions energy: -81.876 where: short stacking energy: -77.314 Base-Backbone interact. energy: -0.333 local terms energy: -170.192730 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -54.882 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -0.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -916.307238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.307238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.307238 (E_RNA) where: Base-Base interactions energy: -633.192 where: short stacking energy: -269.066 Base-Backbone interact. energy: -3.112 local terms energy: -280.003111 where: bonds (distance) C4'-P energy: -56.785 bonds (distance) P-C4' energy: -51.013 flat angles C4'-P-C4' energy: -57.658 flat angles P-C4'-P energy: -43.846 tors. eta vs tors. theta energy: -70.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -880.343990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.343990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.343990 (E_RNA) where: Base-Base interactions energy: -597.837 where: short stacking energy: -265.288 Base-Backbone interact. energy: -2.071 local terms energy: -280.435785 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -64.778 flat angles C4'-P-C4' energy: -58.410 flat angles P-C4'-P energy: -38.602 tors. eta vs tors. theta energy: -76.334 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: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -814.827254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.827254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.827254 (E_RNA) where: Base-Base interactions energy: -562.635 where: short stacking energy: -236.264 Base-Backbone interact. energy: -1.462 local terms energy: -250.729922 where: bonds (distance) C4'-P energy: -48.898 bonds (distance) P-C4' energy: -52.351 flat angles C4'-P-C4' energy: -51.936 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -61.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -780.651443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.651443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.651443 (E_RNA) where: Base-Base interactions energy: -515.676 where: short stacking energy: -223.895 Base-Backbone interact. energy: -1.268 local terms energy: -263.706876 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -51.159 flat angles C4'-P-C4' energy: -60.615 flat angles P-C4'-P energy: -39.333 tors. eta vs tors. theta energy: -66.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -698.272572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.272572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.272572 (E_RNA) where: Base-Base interactions energy: -440.179 where: short stacking energy: -223.683 Base-Backbone interact. energy: -0.678 local terms energy: -257.415148 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -56.118 flat angles C4'-P-C4' energy: -58.371 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -63.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -644.706058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.706058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.706058 (E_RNA) where: Base-Base interactions energy: -410.396 where: short stacking energy: -172.613 Base-Backbone interact. energy: -1.611 local terms energy: -232.698428 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -50.280 flat angles C4'-P-C4' energy: -56.085 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -43.168 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: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -519.283582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.283582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.283582 (E_RNA) where: Base-Base interactions energy: -317.643 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.670 local terms energy: -200.970845 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -53.910 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -28.930 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: 154 Temperature: 1.250000 Total energy: -498.234040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.234040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.234040 (E_RNA) where: Base-Base interactions energy: -280.326 where: short stacking energy: -144.932 Base-Backbone interact. energy: 1.241 local terms energy: -219.148840 where: bonds (distance) C4'-P energy: -51.640 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -51.736 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -30.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -259.292448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.292448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.292448 (E_RNA) where: Base-Base interactions energy: -106.343 where: short stacking energy: -68.014 Base-Backbone interact. energy: 0.695 local terms energy: -153.644509 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: 5.136 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: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -253.107200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.107200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.107200 (E_RNA) where: Base-Base interactions energy: -117.745 where: short stacking energy: -72.397 Base-Backbone interact. energy: 2.026 local terms energy: -137.387964 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -57.382 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: 10.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -911.002327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.002327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.002327 (E_RNA) where: Base-Base interactions energy: -625.044 where: short stacking energy: -260.223 Base-Backbone interact. energy: -1.354 local terms energy: -284.604070 where: bonds (distance) C4'-P energy: -52.944 bonds (distance) P-C4' energy: -60.126 flat angles C4'-P-C4' energy: -62.348 flat angles P-C4'-P energy: -40.483 tors. eta vs tors. theta energy: -68.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -833.873180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.873180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.873180 (E_RNA) where: Base-Base interactions energy: -570.949 where: short stacking energy: -250.609 Base-Backbone interact. energy: -1.582 local terms energy: -261.342513 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -52.010 flat angles C4'-P-C4' energy: -60.827 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -69.548 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: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -853.379184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.379184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.379184 (E_RNA) where: Base-Base interactions energy: -574.978 where: short stacking energy: -259.906 Base-Backbone interact. energy: -0.463 local terms energy: -277.938135 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -55.021 flat angles C4'-P-C4' energy: -56.123 flat angles P-C4'-P energy: -45.676 tors. eta vs tors. theta energy: -76.585 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: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -784.112998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.112998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.112998 (E_RNA) where: Base-Base interactions energy: -502.776 where: short stacking energy: -223.998 Base-Backbone interact. energy: -1.207 local terms energy: -280.129354 where: bonds (distance) C4'-P energy: -49.294 bonds (distance) P-C4' energy: -62.639 flat angles C4'-P-C4' energy: -62.139 flat angles P-C4'-P energy: -39.494 tors. eta vs tors. theta energy: -66.563 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: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -706.206566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.206566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.206566 (E_RNA) where: Base-Base interactions energy: -462.447 where: short stacking energy: -223.067 Base-Backbone interact. energy: -1.227 local terms energy: -242.531848 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -68.443 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: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -610.064449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.064449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.064449 (E_RNA) where: Base-Base interactions energy: -375.271 where: short stacking energy: -181.745 Base-Backbone interact. energy: -0.660 local terms energy: -234.133661 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -52.044 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -37.687 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: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -486.249900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.249900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.249900 (E_RNA) where: Base-Base interactions energy: -283.646 where: short stacking energy: -150.859 Base-Backbone interact. energy: 0.010 local terms energy: -202.614073 where: bonds (distance) C4'-P energy: -51.330 bonds (distance) P-C4' energy: -51.882 flat angles C4'-P-C4' energy: -47.508 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -31.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -489.282459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.282459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.282459 (E_RNA) where: Base-Base interactions energy: -287.800 where: short stacking energy: -138.785 Base-Backbone interact. energy: -0.661 local terms energy: -200.821890 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -22.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -263.908461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.908461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.908461 (E_RNA) where: Base-Base interactions energy: -94.496 where: short stacking energy: -64.706 Base-Backbone interact. energy: -1.184 local terms energy: -168.228636 where: bonds (distance) C4'-P energy: -57.138 bonds (distance) P-C4' energy: -53.052 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: 5.965 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: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -238.003449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.003449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.003449 (E_RNA) where: Base-Base interactions energy: -80.093 where: short stacking energy: -73.222 Base-Backbone interact. energy: -2.054 local terms energy: -155.856776 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: 2.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -941.369805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.369805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.369805 (E_RNA) where: Base-Base interactions energy: -660.102 where: short stacking energy: -275.270 Base-Backbone interact. energy: 1.314 local terms energy: -282.581202 where: bonds (distance) C4'-P energy: -52.221 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -60.257 flat angles P-C4'-P energy: -45.915 tors. eta vs tors. theta energy: -76.211 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: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -848.100812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.100812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.100812 (E_RNA) where: Base-Base interactions energy: -586.098 where: short stacking energy: -242.163 Base-Backbone interact. energy: -1.595 local terms energy: -260.408014 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -51.929 flat angles P-C4'-P energy: -43.749 tors. eta vs tors. theta energy: -63.188 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: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -864.219315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.219315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.219315 (E_RNA) where: Base-Base interactions energy: -573.408 where: short stacking energy: -260.363 Base-Backbone interact. energy: -0.169 local terms energy: -290.641984 where: bonds (distance) C4'-P energy: -61.688 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -56.827 flat angles P-C4'-P energy: -39.792 tors. eta vs tors. theta energy: -78.323 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: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -775.313314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.313314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.313314 (E_RNA) where: Base-Base interactions energy: -515.294 where: short stacking energy: -226.569 Base-Backbone interact. energy: -1.396 local terms energy: -258.623015 where: bonds (distance) C4'-P energy: -52.215 bonds (distance) P-C4' energy: -59.458 flat angles C4'-P-C4' energy: -54.394 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -62.562 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: 156 Temperature: 1.100000 Total energy: -693.937996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.937996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.937996 (E_RNA) where: Base-Base interactions energy: -458.400 where: short stacking energy: -221.809 Base-Backbone interact. energy: -1.380 local terms energy: -234.158591 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -50.413 flat angles C4'-P-C4' energy: -54.387 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -58.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -568.039765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.039765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.039765 (E_RNA) where: Base-Base interactions energy: -345.993 where: short stacking energy: -158.485 Base-Backbone interact. energy: -0.262 local terms energy: -221.785430 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -48.152 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -488.551219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.551219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.551219 (E_RNA) where: Base-Base interactions energy: -291.975 where: short stacking energy: -137.386 Base-Backbone interact. energy: -1.305 local terms energy: -195.270809 where: bonds (distance) C4'-P energy: -53.215 bonds (distance) P-C4' energy: -58.478 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -23.427 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: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -463.772587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.772587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.772587 (E_RNA) where: Base-Base interactions energy: -272.411 where: short stacking energy: -121.031 Base-Backbone interact. energy: -1.277 local terms energy: -190.084768 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -40.292 tors. eta vs tors. theta energy: -13.837 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: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -263.899511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.899511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.899511 (E_RNA) where: Base-Base interactions energy: -85.091 where: short stacking energy: -81.220 Base-Backbone interact. energy: -1.083 local terms energy: -177.726187 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -54.741 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -5.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -244.510515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.510515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.510515 (E_RNA) where: Base-Base interactions energy: -109.506 where: short stacking energy: -82.027 Base-Backbone interact. energy: -0.677 local terms energy: -134.327593 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -37.376 tors. eta vs tors. theta energy: -3.040 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: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -930.358375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.358375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.358375 (E_RNA) where: Base-Base interactions energy: -636.722 where: short stacking energy: -269.847 Base-Backbone interact. energy: 0.119 local terms energy: -293.755826 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -60.849 flat angles C4'-P-C4' energy: -61.075 flat angles P-C4'-P energy: -46.024 tors. eta vs tors. theta energy: -73.195 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: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -893.686258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.686258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.686258 (E_RNA) where: Base-Base interactions energy: -590.882 where: short stacking energy: -265.914 Base-Backbone interact. energy: -0.551 local terms energy: -302.253554 where: bonds (distance) C4'-P energy: -57.543 bonds (distance) P-C4' energy: -57.863 flat angles C4'-P-C4' energy: -61.322 flat angles P-C4'-P energy: -45.836 tors. eta vs tors. theta energy: -79.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -836.797154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.797154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.797154 (E_RNA) where: Base-Base interactions energy: -581.128 where: short stacking energy: -250.961 Base-Backbone interact. energy: -1.706 local terms energy: -253.963399 where: bonds (distance) C4'-P energy: -49.992 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -55.788 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -67.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -729.681945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.681945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.681945 (E_RNA) where: Base-Base interactions energy: -474.787 where: short stacking energy: -213.957 Base-Backbone interact. energy: -0.546 local terms energy: -254.349475 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -51.932 flat angles C4'-P-C4' energy: -59.209 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -58.628 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: 157 Temperature: 1.100000 Total energy: -698.324596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.324596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.324596 (E_RNA) where: Base-Base interactions energy: -439.642 where: short stacking energy: -235.988 Base-Backbone interact. energy: -0.495 local terms energy: -258.186969 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -57.410 flat angles C4'-P-C4' energy: -52.702 flat angles P-C4'-P energy: -39.736 tors. eta vs tors. theta energy: -61.695 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: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -571.549714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.549714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.549714 (E_RNA) where: Base-Base interactions energy: -346.718 where: short stacking energy: -158.809 Base-Backbone interact. energy: -0.191 local terms energy: -224.640911 where: bonds (distance) C4'-P energy: -52.280 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -39.135 tors. eta vs tors. theta energy: -39.376 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: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -496.486461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.486461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.486461 (E_RNA) where: Base-Base interactions energy: -301.776 where: short stacking energy: -135.571 Base-Backbone interact. energy: -0.769 local terms energy: -193.941662 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -58.354 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -12.400 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: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -467.463448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.463448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.463448 (E_RNA) where: Base-Base interactions energy: -296.315 where: short stacking energy: -137.890 Base-Backbone interact. energy: -0.044 local terms energy: -171.104183 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -9.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -250.531472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.531472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.531472 (E_RNA) where: Base-Base interactions energy: -69.642 where: short stacking energy: -63.165 Base-Backbone interact. energy: 5.038 local terms energy: -185.927410 where: bonds (distance) C4'-P energy: -52.121 bonds (distance) P-C4' energy: -59.860 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: 1.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -263.214907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.214907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.214907 (E_RNA) where: Base-Base interactions energy: -99.984 where: short stacking energy: -83.867 Base-Backbone interact. energy: 0.374 local terms energy: -163.605315 where: bonds (distance) C4'-P energy: -49.624 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -6.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -940.196214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.196214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.196214 (E_RNA) where: Base-Base interactions energy: -649.079 where: short stacking energy: -272.474 Base-Backbone interact. energy: -1.131 local terms energy: -289.986142 where: bonds (distance) C4'-P energy: -62.496 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -59.601 flat angles P-C4'-P energy: -41.676 tors. eta vs tors. theta energy: -77.100 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: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -873.693275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.693275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.693275 (E_RNA) where: Base-Base interactions energy: -600.964 where: short stacking energy: -280.063 Base-Backbone interact. energy: -1.471 local terms energy: -271.257934 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -53.959 flat angles C4'-P-C4' energy: -57.204 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -78.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -854.991458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.991458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.991458 (E_RNA) where: Base-Base interactions energy: -591.330 where: short stacking energy: -243.232 Base-Backbone interact. energy: -1.504 local terms energy: -262.157142 where: bonds (distance) C4'-P energy: -56.009 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -60.267 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -60.956 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: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -746.481466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.481466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.481466 (E_RNA) where: Base-Base interactions energy: -498.908 where: short stacking energy: -227.366 Base-Backbone interact. energy: -1.523 local terms energy: -246.050374 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -37.907 tors. eta vs tors. theta energy: -63.915 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: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -714.934234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.934234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.934234 (E_RNA) where: Base-Base interactions energy: -457.038 where: short stacking energy: -244.660 Base-Backbone interact. energy: -0.657 local terms energy: -257.238917 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -58.375 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -76.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -561.561161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.561161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.561161 (E_RNA) where: Base-Base interactions energy: -344.045 where: short stacking energy: -163.800 Base-Backbone interact. energy: -1.731 local terms energy: -215.784888 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -58.498 flat angles C4'-P-C4' energy: -53.706 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -29.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -527.251418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.251418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.251418 (E_RNA) where: Base-Base interactions energy: -322.610 where: short stacking energy: -160.767 Base-Backbone interact. energy: 1.024 local terms energy: -205.665651 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -510.883817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.883817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.883817 (E_RNA) where: Base-Base interactions energy: -331.824 where: short stacking energy: -157.340 Base-Backbone interact. energy: 1.473 local terms energy: -180.533057 where: bonds (distance) C4'-P energy: -11.439 bonds (distance) P-C4' energy: -51.116 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -43.092 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -250.192090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.192090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.192090 (E_RNA) where: Base-Base interactions energy: -93.155 where: short stacking energy: -81.358 Base-Backbone interact. energy: -0.933 local terms energy: -156.103645 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -10.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -242.869307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.869307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.869307 (E_RNA) where: Base-Base interactions energy: -88.891 where: short stacking energy: -82.771 Base-Backbone interact. energy: -0.795 local terms energy: -153.183648 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -53.381 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -4.853 tors. eta vs tors. theta energy: 2.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -924.474277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.474277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.474277 (E_RNA) where: Base-Base interactions energy: -641.938 where: short stacking energy: -267.188 Base-Backbone interact. energy: -1.341 local terms energy: -281.194326 where: bonds (distance) C4'-P energy: -57.665 bonds (distance) P-C4' energy: -58.058 flat angles C4'-P-C4' energy: -59.901 flat angles P-C4'-P energy: -37.255 tors. eta vs tors. theta energy: -68.315 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: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -867.054529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.054529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.054529 (E_RNA) where: Base-Base interactions energy: -576.872 where: short stacking energy: -242.214 Base-Backbone interact. energy: -2.140 local terms energy: -288.042568 where: bonds (distance) C4'-P energy: -60.482 bonds (distance) P-C4' energy: -50.563 flat angles C4'-P-C4' energy: -62.368 flat angles P-C4'-P energy: -44.661 tors. eta vs tors. theta energy: -69.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -830.148900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.148900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.148900 (E_RNA) where: Base-Base interactions energy: -546.198 where: short stacking energy: -246.358 Base-Backbone interact. energy: -1.727 local terms energy: -282.223111 where: bonds (distance) C4'-P energy: -57.021 bonds (distance) P-C4' energy: -57.982 flat angles C4'-P-C4' energy: -56.382 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -73.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -759.453839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.453839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.453839 (E_RNA) where: Base-Base interactions energy: -500.951 where: short stacking energy: -232.324 Base-Backbone interact. energy: -0.732 local terms energy: -257.771171 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -40.772 tors. eta vs tors. theta energy: -73.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -718.130722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.130722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.130722 (E_RNA) where: Base-Base interactions energy: -452.495 where: short stacking energy: -217.309 Base-Backbone interact. energy: -1.819 local terms energy: -263.816633 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -52.506 flat angles C4'-P-C4' energy: -55.954 flat angles P-C4'-P energy: -36.973 tors. eta vs tors. theta energy: -71.302 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: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -583.070501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.070501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.070501 (E_RNA) where: Base-Base interactions energy: -370.277 where: short stacking energy: -196.897 Base-Backbone interact. energy: 0.966 local terms energy: -213.759391 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -55.212 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -37.869 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: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -502.519857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.519857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.519857 (E_RNA) where: Base-Base interactions energy: -305.116 where: short stacking energy: -135.083 Base-Backbone interact. energy: -0.716 local terms energy: -196.687464 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -26.440 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: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -529.104732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.104732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.104732 (E_RNA) where: Base-Base interactions energy: -319.972 where: short stacking energy: -164.057 Base-Backbone interact. energy: -0.543 local terms energy: -208.590163 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -58.320 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -31.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -247.705412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.705412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.705412 (E_RNA) where: Base-Base interactions energy: -91.194 where: short stacking energy: -70.479 Base-Backbone interact. energy: -1.060 local terms energy: -155.452122 where: bonds (distance) C4'-P energy: -51.184 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -1.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -242.138733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.138733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.138733 (E_RNA) where: Base-Base interactions energy: -104.845 where: short stacking energy: -80.171 Base-Backbone interact. energy: -0.224 local terms energy: -137.068906 where: bonds (distance) C4'-P energy: -51.709 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: 2.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -920.986181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.986181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.986181 (E_RNA) where: Base-Base interactions energy: -633.259 where: short stacking energy: -266.255 Base-Backbone interact. energy: -2.016 local terms energy: -285.711034 where: bonds (distance) C4'-P energy: -56.769 bonds (distance) P-C4' energy: -56.348 flat angles C4'-P-C4' energy: -61.439 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -72.581 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: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -874.006071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.006071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.006071 (E_RNA) where: Base-Base interactions energy: -602.411 where: short stacking energy: -253.048 Base-Backbone interact. energy: -0.511 local terms energy: -271.084675 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -61.191 flat angles C4'-P-C4' energy: -65.771 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -63.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -852.814716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.814716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.814716 (E_RNA) where: Base-Base interactions energy: -561.941 where: short stacking energy: -261.975 Base-Backbone interact. energy: -3.141 local terms energy: -287.732851 where: bonds (distance) C4'-P energy: -57.672 bonds (distance) P-C4' energy: -57.400 flat angles C4'-P-C4' energy: -56.158 flat angles P-C4'-P energy: -41.377 tors. eta vs tors. theta energy: -75.125 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: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -787.149157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.149157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.149157 (E_RNA) where: Base-Base interactions energy: -528.694 where: short stacking energy: -247.479 Base-Backbone interact. energy: -0.429 local terms energy: -258.026504 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -48.156 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -68.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -724.280159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.280159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.280159 (E_RNA) where: Base-Base interactions energy: -470.466 where: short stacking energy: -251.790 Base-Backbone interact. energy: 0.366 local terms energy: -254.180425 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -58.693 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -72.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -587.613625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.613625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.613625 (E_RNA) where: Base-Base interactions energy: -373.751 where: short stacking energy: -190.980 Base-Backbone interact. energy: -0.628 local terms energy: -213.234888 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -52.833 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -36.845 tors. eta vs tors. theta energy: -32.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -519.506362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.506362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.506362 (E_RNA) where: Base-Base interactions energy: -332.625 where: short stacking energy: -161.530 Base-Backbone interact. energy: 0.970 local terms energy: -187.851393 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -21.296 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: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -474.986096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.986096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.986096 (E_RNA) where: Base-Base interactions energy: -296.994 where: short stacking energy: -139.636 Base-Backbone interact. energy: 0.939 local terms energy: -178.931455 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -19.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -238.818128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.818128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.818128 (E_RNA) where: Base-Base interactions energy: -76.026 where: short stacking energy: -62.466 Base-Backbone interact. energy: -0.376 local terms energy: -162.416090 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -52.328 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -3.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -257.840228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.840228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.840228 (E_RNA) where: Base-Base interactions energy: -107.065 where: short stacking energy: -78.821 Base-Backbone interact. energy: 2.651 local terms energy: -153.426701 where: bonds (distance) C4'-P energy: -54.700 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -55.155 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: 8.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -926.009535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.009535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.009535 (E_RNA) where: Base-Base interactions energy: -640.930 where: short stacking energy: -271.100 Base-Backbone interact. energy: -2.644 local terms energy: -282.435473 where: bonds (distance) C4'-P energy: -51.075 bonds (distance) P-C4' energy: -60.775 flat angles C4'-P-C4' energy: -56.942 flat angles P-C4'-P energy: -42.293 tors. eta vs tors. theta energy: -71.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -872.344129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.344129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.344129 (E_RNA) where: Base-Base interactions energy: -601.923 where: short stacking energy: -255.655 Base-Backbone interact. energy: -1.597 local terms energy: -268.824995 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -55.493 flat angles C4'-P-C4' energy: -60.026 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -68.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -849.749591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.749591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.749591 (E_RNA) where: Base-Base interactions energy: -578.716 where: short stacking energy: -255.422 Base-Backbone interact. energy: -0.727 local terms energy: -270.306563 where: bonds (distance) C4'-P energy: -53.611 bonds (distance) P-C4' energy: -49.618 flat angles C4'-P-C4' energy: -58.917 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -75.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -778.639698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.639698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.639698 (E_RNA) where: Base-Base interactions energy: -513.226 where: short stacking energy: -232.200 Base-Backbone interact. energy: 0.208 local terms energy: -265.621152 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -61.323 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -68.901 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: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -698.220247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.220247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.220247 (E_RNA) where: Base-Base interactions energy: -444.628 where: short stacking energy: -216.307 Base-Backbone interact. energy: -0.910 local terms energy: -252.681952 where: bonds (distance) C4'-P energy: -56.772 bonds (distance) P-C4' energy: -53.491 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -40.527 tors. eta vs tors. theta energy: -54.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -544.455775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.455775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.455775 (E_RNA) where: Base-Base interactions energy: -338.783 where: short stacking energy: -182.901 Base-Backbone interact. energy: -0.290 local terms energy: -205.382371 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -44.310 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: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -577.393223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.393223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.393223 (E_RNA) where: Base-Base interactions energy: -352.103 where: short stacking energy: -189.100 Base-Backbone interact. energy: 1.096 local terms energy: -226.386157 where: bonds (distance) C4'-P energy: -58.089 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -476.815712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.815712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.815712 (E_RNA) where: Base-Base interactions energy: -307.524 where: short stacking energy: -148.413 Base-Backbone interact. energy: 1.669 local terms energy: -170.959817 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -14.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -249.234051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.234051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.234051 (E_RNA) where: Base-Base interactions energy: -102.298 where: short stacking energy: -72.579 Base-Backbone interact. energy: 0.684 local terms energy: -147.620058 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -47.468 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -29.650 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: 161 Temperature: 1.350000 Total energy: -255.532687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.532687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.532687 (E_RNA) where: Base-Base interactions energy: -96.791 where: short stacking energy: -72.289 Base-Backbone interact. energy: -1.831 local terms energy: -156.910979 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -4.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -934.075666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.075666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.075666 (E_RNA) where: Base-Base interactions energy: -642.125 where: short stacking energy: -262.340 Base-Backbone interact. energy: -3.109 local terms energy: -288.841904 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -57.847 flat angles C4'-P-C4' energy: -66.138 flat angles P-C4'-P energy: -45.726 tors. eta vs tors. theta energy: -74.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -876.285496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.285496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.285496 (E_RNA) where: Base-Base interactions energy: -610.804 where: short stacking energy: -256.110 Base-Backbone interact. energy: 1.658 local terms energy: -267.139076 where: bonds (distance) C4'-P energy: -54.998 bonds (distance) P-C4' energy: -54.736 flat angles C4'-P-C4' energy: -63.789 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -65.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -854.437902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.437902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.437902 (E_RNA) where: Base-Base interactions energy: -569.657 where: short stacking energy: -252.856 Base-Backbone interact. energy: -0.449 local terms energy: -284.331909 where: bonds (distance) C4'-P energy: -52.438 bonds (distance) P-C4' energy: -56.081 flat angles C4'-P-C4' energy: -57.652 flat angles P-C4'-P energy: -44.587 tors. eta vs tors. theta energy: -73.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -784.825170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.825170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.825170 (E_RNA) where: Base-Base interactions energy: -518.850 where: short stacking energy: -239.276 Base-Backbone interact. energy: -0.532 local terms energy: -265.442519 where: bonds (distance) C4'-P energy: -52.653 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -62.263 flat angles P-C4'-P energy: -39.136 tors. eta vs tors. theta energy: -64.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -694.764500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.764500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.764500 (E_RNA) where: Base-Base interactions energy: -432.715 where: short stacking energy: -218.219 Base-Backbone interact. energy: -0.084 local terms energy: -261.965079 where: bonds (distance) C4'-P energy: -55.462 bonds (distance) P-C4' energy: -54.513 flat angles C4'-P-C4' energy: -50.946 flat angles P-C4'-P energy: -39.961 tors. eta vs tors. theta energy: -61.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -615.193644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.193644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.193644 (E_RNA) where: Base-Base interactions energy: -376.732 where: short stacking energy: -187.814 Base-Backbone interact. energy: -1.364 local terms energy: -237.097079 where: bonds (distance) C4'-P energy: -49.592 bonds (distance) P-C4' energy: -53.685 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -572.918066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.918066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.918066 (E_RNA) where: Base-Base interactions energy: -360.768 where: short stacking energy: -172.112 Base-Backbone interact. energy: -1.097 local terms energy: -211.052648 where: bonds (distance) C4'-P energy: -51.566 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -509.049948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.049948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.049948 (E_RNA) where: Base-Base interactions energy: -303.110 where: short stacking energy: -162.214 Base-Backbone interact. energy: -1.532 local terms energy: -204.408792 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -58.806 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -300.319235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.319235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.319235 (E_RNA) where: Base-Base interactions energy: -119.767 where: short stacking energy: -83.876 Base-Backbone interact. energy: -1.147 local terms energy: -179.405183 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: 1.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -253.055139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.055139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.055139 (E_RNA) where: Base-Base interactions energy: -103.533 where: short stacking energy: -61.877 Base-Backbone interact. energy: -1.982 local terms energy: -147.540265 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -53.468 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: 15.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -916.178272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.178272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.178272 (E_RNA) where: Base-Base interactions energy: -641.333 where: short stacking energy: -276.195 Base-Backbone interact. energy: -0.883 local terms energy: -273.961639 where: bonds (distance) C4'-P energy: -53.339 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -56.503 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -77.093 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: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -866.421764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.421764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.421764 (E_RNA) where: Base-Base interactions energy: -589.562 where: short stacking energy: -256.578 Base-Backbone interact. energy: -2.360 local terms energy: -274.499535 where: bonds (distance) C4'-P energy: -51.139 bonds (distance) P-C4' energy: -54.769 flat angles C4'-P-C4' energy: -63.142 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -76.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -849.715413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.715413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.715413 (E_RNA) where: Base-Base interactions energy: -567.013 where: short stacking energy: -237.503 Base-Backbone interact. energy: -1.559 local terms energy: -281.143270 where: bonds (distance) C4'-P energy: -58.679 bonds (distance) P-C4' energy: -50.192 flat angles C4'-P-C4' energy: -60.357 flat angles P-C4'-P energy: -43.183 tors. eta vs tors. theta energy: -68.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -783.774131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.774131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.774131 (E_RNA) where: Base-Base interactions energy: -530.839 where: short stacking energy: -236.475 Base-Backbone interact. energy: -0.270 local terms energy: -252.664865 where: bonds (distance) C4'-P energy: -60.663 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -63.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -751.795172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.795172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.795172 (E_RNA) where: Base-Base interactions energy: -479.660 where: short stacking energy: -227.077 Base-Backbone interact. energy: -1.355 local terms energy: -270.780774 where: bonds (distance) C4'-P energy: -58.567 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -60.213 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -64.507 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: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -570.332208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.332208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.332208 (E_RNA) where: Base-Base interactions energy: -346.616 where: short stacking energy: -171.941 Base-Backbone interact. energy: -0.645 local terms energy: -223.070716 where: bonds (distance) C4'-P energy: -52.453 bonds (distance) P-C4' energy: -54.778 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -517.799855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.799855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.799855 (E_RNA) where: Base-Base interactions energy: -298.932 where: short stacking energy: -155.406 Base-Backbone interact. energy: 0.097 local terms energy: -218.965183 where: bonds (distance) C4'-P energy: -51.981 bonds (distance) P-C4' energy: -54.266 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -38.910 tors. eta vs tors. theta energy: -29.516 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: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -495.935831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.935831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.935831 (E_RNA) where: Base-Base interactions energy: -301.299 where: short stacking energy: -141.587 Base-Backbone interact. energy: 0.883 local terms energy: -195.520130 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -53.034 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -37.078 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -321.190364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.190364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.190364 (E_RNA) where: Base-Base interactions energy: -170.034 where: short stacking energy: -81.961 Base-Backbone interact. energy: -0.729 local terms energy: -150.427565 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -0.548 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: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -287.429115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.429115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.429115 (E_RNA) where: Base-Base interactions energy: -113.778 where: short stacking energy: -74.080 Base-Backbone interact. energy: -1.059 local terms energy: -172.592442 where: bonds (distance) C4'-P energy: -53.735 bonds (distance) P-C4' energy: -54.860 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: 1.451 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: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -893.975262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.975262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.975262 (E_RNA) where: Base-Base interactions energy: -612.913 where: short stacking energy: -264.029 Base-Backbone interact. energy: -2.015 local terms energy: -279.046951 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -59.499 flat angles C4'-P-C4' energy: -59.969 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -71.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -907.407914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.407914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.407914 (E_RNA) where: Base-Base interactions energy: -612.023 where: short stacking energy: -261.567 Base-Backbone interact. energy: -1.076 local terms energy: -294.308529 where: bonds (distance) C4'-P energy: -62.592 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -61.842 flat angles P-C4'-P energy: -46.280 tors. eta vs tors. theta energy: -73.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -814.199707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.199707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.199707 (E_RNA) where: Base-Base interactions energy: -535.436 where: short stacking energy: -261.932 Base-Backbone interact. energy: -0.238 local terms energy: -278.525423 where: bonds (distance) C4'-P energy: -52.097 bonds (distance) P-C4' energy: -54.577 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -80.387 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: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -828.556709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.556709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.556709 (E_RNA) where: Base-Base interactions energy: -566.458 where: short stacking energy: -243.165 Base-Backbone interact. energy: 1.282 local terms energy: -263.380803 where: bonds (distance) C4'-P energy: -51.940 bonds (distance) P-C4' energy: -51.983 flat angles C4'-P-C4' energy: -53.799 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -70.763 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: 164 Temperature: 1.100000 Total energy: -731.674292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.674292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.674292 (E_RNA) where: Base-Base interactions energy: -462.174 where: short stacking energy: -234.914 Base-Backbone interact. energy: 0.008 local terms energy: -269.508579 where: bonds (distance) C4'-P energy: -49.960 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -56.442 flat angles P-C4'-P energy: -40.958 tors. eta vs tors. theta energy: -71.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -562.663615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.663615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.663615 (E_RNA) where: Base-Base interactions energy: -362.373 where: short stacking energy: -187.725 Base-Backbone interact. energy: -0.597 local terms energy: -199.693594 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -524.705148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.705148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.705148 (E_RNA) where: Base-Base interactions energy: -304.375 where: short stacking energy: -155.904 Base-Backbone interact. energy: -0.311 local terms energy: -220.018835 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -57.686 flat angles P-C4'-P energy: -37.977 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: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -449.757668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.757668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.757668 (E_RNA) where: Base-Base interactions energy: -262.521 where: short stacking energy: -110.521 Base-Backbone interact. energy: 0.520 local terms energy: -187.757342 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -54.242 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -13.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -375.601719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.601719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.601719 (E_RNA) where: Base-Base interactions energy: -219.537 where: short stacking energy: -113.838 Base-Backbone interact. energy: -2.122 local terms energy: -153.942976 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -6.585 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: 164 Temperature: 1.350000 Total energy: -229.449879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.449879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.449879 (E_RNA) where: Base-Base interactions energy: -78.778 where: short stacking energy: -60.790 Base-Backbone interact. energy: -1.188 local terms energy: -149.483365 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: 10.003 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: 165 Temperature: 0.900000 Total energy: -921.364270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.364270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.364270 (E_RNA) where: Base-Base interactions energy: -648.792 where: short stacking energy: -254.955 Base-Backbone interact. energy: -1.985 local terms energy: -270.587522 where: bonds (distance) C4'-P energy: -52.513 bonds (distance) P-C4' energy: -56.695 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -67.656 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: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -901.037297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.037297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.037297 (E_RNA) where: Base-Base interactions energy: -624.234 where: short stacking energy: -235.395 Base-Backbone interact. energy: -1.632 local terms energy: -275.171239 where: bonds (distance) C4'-P energy: -48.277 bonds (distance) P-C4' energy: -57.265 flat angles C4'-P-C4' energy: -57.616 flat angles P-C4'-P energy: -43.097 tors. eta vs tors. theta energy: -68.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -812.210895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.210895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.210895 (E_RNA) where: Base-Base interactions energy: -539.167 where: short stacking energy: -251.150 Base-Backbone interact. energy: -1.251 local terms energy: -271.792910 where: bonds (distance) C4'-P energy: -48.841 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -54.140 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -81.304 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: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -830.753298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.753298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.753298 (E_RNA) where: Base-Base interactions energy: -547.177 where: short stacking energy: -235.264 Base-Backbone interact. energy: -0.502 local terms energy: -283.073754 where: bonds (distance) C4'-P energy: -54.024 bonds (distance) P-C4' energy: -59.806 flat angles C4'-P-C4' energy: -60.934 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -75.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -726.771528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.771528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.771528 (E_RNA) where: Base-Base interactions energy: -470.355 where: short stacking energy: -231.573 Base-Backbone interact. energy: 0.457 local terms energy: -256.873821 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -55.485 flat angles C4'-P-C4' energy: -56.690 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -70.675 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: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -558.436096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.436096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.436096 (E_RNA) where: Base-Base interactions energy: -350.287 where: short stacking energy: -158.506 Base-Backbone interact. energy: 0.012 local terms energy: -208.161283 where: bonds (distance) C4'-P energy: -55.406 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -31.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -536.873430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.873430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.873430 (E_RNA) where: Base-Base interactions energy: -335.234 where: short stacking energy: -154.212 Base-Backbone interact. energy: -1.734 local terms energy: -199.905541 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -48.890 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -30.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -463.119196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.119196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.119196 (E_RNA) where: Base-Base interactions energy: -277.635 where: short stacking energy: -137.770 Base-Backbone interact. energy: -0.955 local terms energy: -184.529745 where: bonds (distance) C4'-P energy: -54.742 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -26.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -334.151581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.151581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.151581 (E_RNA) where: Base-Base interactions energy: -169.053 where: short stacking energy: -99.607 Base-Backbone interact. energy: -2.291 local terms energy: -162.807716 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -55.499 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: 0.779 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: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -248.001305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.001305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.001305 (E_RNA) where: Base-Base interactions energy: -94.404 where: short stacking energy: -46.819 Base-Backbone interact. energy: -1.326 local terms energy: -152.271375 where: bonds (distance) C4'-P energy: -49.275 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: 17.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -925.351193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.351193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.351193 (E_RNA) where: Base-Base interactions energy: -638.094 where: short stacking energy: -274.269 Base-Backbone interact. energy: 4.111 local terms energy: -291.367342 where: bonds (distance) C4'-P energy: -56.831 bonds (distance) P-C4' energy: -55.116 flat angles C4'-P-C4' energy: -65.605 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -73.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -889.627203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.627203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.627203 (E_RNA) where: Base-Base interactions energy: -617.970 where: short stacking energy: -242.871 Base-Backbone interact. energy: -2.698 local terms energy: -268.958738 where: bonds (distance) C4'-P energy: -55.293 bonds (distance) P-C4' energy: -56.630 flat angles C4'-P-C4' energy: -57.052 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -69.732 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: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -816.972889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.972889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.972889 (E_RNA) where: Base-Base interactions energy: -515.395 where: short stacking energy: -260.395 Base-Backbone interact. energy: -0.693 local terms energy: -300.884361 where: bonds (distance) C4'-P energy: -51.472 bonds (distance) P-C4' energy: -59.478 flat angles C4'-P-C4' energy: -61.716 flat angles P-C4'-P energy: -43.605 tors. eta vs tors. theta energy: -84.613 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: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -768.965591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.965591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.965591 (E_RNA) where: Base-Base interactions energy: -510.788 where: short stacking energy: -225.687 Base-Backbone interact. energy: -0.217 local terms energy: -257.960074 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -57.018 flat angles P-C4'-P energy: -40.784 tors. eta vs tors. theta energy: -61.016 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: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -690.063632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.063632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.063632 (E_RNA) where: Base-Base interactions energy: -440.885 where: short stacking energy: -210.499 Base-Backbone interact. energy: -0.816 local terms energy: -248.362440 where: bonds (distance) C4'-P energy: -57.724 bonds (distance) P-C4' energy: -53.318 flat angles C4'-P-C4' energy: -47.794 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -58.360 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: 166 Temperature: 1.150000 Total energy: -552.732770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.732770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.732770 (E_RNA) where: Base-Base interactions energy: -326.626 where: short stacking energy: -177.708 Base-Backbone interact. energy: -1.673 local terms energy: -224.434081 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -59.722 flat angles P-C4'-P energy: -37.857 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: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -496.983430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.983430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.983430 (E_RNA) where: Base-Base interactions energy: -299.859 where: short stacking energy: -145.964 Base-Backbone interact. energy: -2.627 local terms energy: -194.497462 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -48.717 flat angles P-C4'-P energy: -37.694 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: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -505.101684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.101684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.101684 (E_RNA) where: Base-Base interactions energy: -311.260 where: short stacking energy: -150.139 Base-Backbone interact. energy: 2.071 local terms energy: -195.913234 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -36.613 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: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -321.935678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.935678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.935678 (E_RNA) where: Base-Base interactions energy: -153.168 where: short stacking energy: -101.387 Base-Backbone interact. energy: -0.872 local terms energy: -167.895544 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -0.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -244.399655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.399655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.399655 (E_RNA) where: Base-Base interactions energy: -91.460 where: short stacking energy: -74.896 Base-Backbone interact. energy: -1.230 local terms energy: -151.709705 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -58.337 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: 9.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -929.608652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.608652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.608652 (E_RNA) where: Base-Base interactions energy: -625.484 where: short stacking energy: -261.075 Base-Backbone interact. energy: -1.117 local terms energy: -303.008180 where: bonds (distance) C4'-P energy: -57.258 bonds (distance) P-C4' energy: -63.787 flat angles C4'-P-C4' energy: -62.257 flat angles P-C4'-P energy: -43.198 tors. eta vs tors. theta energy: -76.508 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: 167 Temperature: 0.950000 Total energy: -877.398079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.398079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.398079 (E_RNA) where: Base-Base interactions energy: -594.018 where: short stacking energy: -249.101 Base-Backbone interact. energy: 0.013 local terms energy: -283.393137 where: bonds (distance) C4'-P energy: -57.307 bonds (distance) P-C4' energy: -52.781 flat angles C4'-P-C4' energy: -65.217 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -73.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -826.787751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.787751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.787751 (E_RNA) where: Base-Base interactions energy: -545.084 where: short stacking energy: -246.272 Base-Backbone interact. energy: 3.988 local terms energy: -285.691992 where: bonds (distance) C4'-P energy: -56.276 bonds (distance) P-C4' energy: -54.298 flat angles C4'-P-C4' energy: -58.673 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -77.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -784.401142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.401142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.401142 (E_RNA) where: Base-Base interactions energy: -509.388 where: short stacking energy: -224.718 Base-Backbone interact. energy: -1.360 local terms energy: -273.652577 where: bonds (distance) C4'-P energy: -51.668 bonds (distance) P-C4' energy: -55.380 flat angles C4'-P-C4' energy: -59.454 flat angles P-C4'-P energy: -41.397 tors. eta vs tors. theta energy: -65.754 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: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -703.071714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.071714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.071714 (E_RNA) where: Base-Base interactions energy: -441.347 where: short stacking energy: -213.593 Base-Backbone interact. energy: -0.292 local terms energy: -261.432387 where: bonds (distance) C4'-P energy: -50.272 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -54.742 flat angles P-C4'-P energy: -41.163 tors. eta vs tors. theta energy: -66.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -513.651331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.651331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.651331 (E_RNA) where: Base-Base interactions energy: -303.370 where: short stacking energy: -164.776 Base-Backbone interact. energy: 1.503 local terms energy: -211.783852 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -51.780 flat angles C4'-P-C4' energy: -57.722 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -24.769 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: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -551.688666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.688666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.688666 (E_RNA) where: Base-Base interactions energy: -332.677 where: short stacking energy: -162.828 Base-Backbone interact. energy: -1.188 local terms energy: -217.823025 where: bonds (distance) C4'-P energy: -53.812 bonds (distance) P-C4' energy: -53.310 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -36.282 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: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -476.025116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.025116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.025116 (E_RNA) where: Base-Base interactions energy: -277.042 where: short stacking energy: -138.353 Base-Backbone interact. energy: -0.646 local terms energy: -198.336995 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -57.896 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -22.940 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: 167 Temperature: 1.300000 Total energy: -306.825466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.825466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.825466 (E_RNA) where: Base-Base interactions energy: -133.521 where: short stacking energy: -84.349 Base-Backbone interact. energy: 2.234 local terms energy: -175.538599 where: bonds (distance) C4'-P energy: -51.759 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -3.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -249.540120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.540120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.540120 (E_RNA) where: Base-Base interactions energy: -99.597 where: short stacking energy: -80.218 Base-Backbone interact. energy: -2.530 local terms energy: -147.412505 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -0.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -923.231623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.231623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.231623 (E_RNA) where: Base-Base interactions energy: -623.146 where: short stacking energy: -246.126 Base-Backbone interact. energy: 0.866 local terms energy: -300.952053 where: bonds (distance) C4'-P energy: -61.284 bonds (distance) P-C4' energy: -58.062 flat angles C4'-P-C4' energy: -66.365 flat angles P-C4'-P energy: -40.223 tors. eta vs tors. theta energy: -75.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -881.841112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.841112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.841112 (E_RNA) where: Base-Base interactions energy: -602.257 where: short stacking energy: -250.766 Base-Backbone interact. energy: 1.674 local terms energy: -281.257892 where: bonds (distance) C4'-P energy: -55.536 bonds (distance) P-C4' energy: -58.470 flat angles C4'-P-C4' energy: -60.336 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -69.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -839.461815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.461815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.461815 (E_RNA) where: Base-Base interactions energy: -566.618 where: short stacking energy: -259.040 Base-Backbone interact. energy: -0.924 local terms energy: -271.919744 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -53.624 flat angles C4'-P-C4' energy: -57.401 flat angles P-C4'-P energy: -42.772 tors. eta vs tors. theta energy: -79.365 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: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -779.155541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.155541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.155541 (E_RNA) where: Base-Base interactions energy: -515.087 where: short stacking energy: -236.817 Base-Backbone interact. energy: -0.363 local terms energy: -263.705356 where: bonds (distance) C4'-P energy: -53.314 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -61.863 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -59.479 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: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -727.184841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.184841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.184841 (E_RNA) where: Base-Base interactions energy: -457.735 where: short stacking energy: -232.756 Base-Backbone interact. energy: -1.342 local terms energy: -268.107696 where: bonds (distance) C4'-P energy: -52.272 bonds (distance) P-C4' energy: -54.695 flat angles C4'-P-C4' energy: -60.817 flat angles P-C4'-P energy: -38.826 tors. eta vs tors. theta energy: -61.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -541.252873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.252873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.252873 (E_RNA) where: Base-Base interactions energy: -338.912 where: short stacking energy: -168.564 Base-Backbone interact. energy: -0.582 local terms energy: -201.759083 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -52.973 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -33.282 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: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -506.331926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.331926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.331926 (E_RNA) where: Base-Base interactions energy: -309.761 where: short stacking energy: -157.733 Base-Backbone interact. energy: -1.729 local terms energy: -194.841907 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -530.329521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.329521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.329521 (E_RNA) where: Base-Base interactions energy: -311.603 where: short stacking energy: -151.002 Base-Backbone interact. energy: -1.653 local terms energy: -217.073944 where: bonds (distance) C4'-P energy: -52.538 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -52.873 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -31.807 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: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -308.251181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.251181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.251181 (E_RNA) where: Base-Base interactions energy: -144.218 where: short stacking energy: -97.034 Base-Backbone interact. energy: 0.487 local terms energy: -164.519950 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -2.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -233.650610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.650610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.650610 (E_RNA) where: Base-Base interactions energy: -89.710 where: short stacking energy: -63.095 Base-Backbone interact. energy: 1.993 local terms energy: -145.933645 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: 0.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -939.137796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.137796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.137796 (E_RNA) where: Base-Base interactions energy: -641.748 where: short stacking energy: -275.110 Base-Backbone interact. energy: -1.273 local terms energy: -296.116722 where: bonds (distance) C4'-P energy: -50.234 bonds (distance) P-C4' energy: -56.635 flat angles C4'-P-C4' energy: -67.512 flat angles P-C4'-P energy: -42.069 tors. eta vs tors. theta energy: -79.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -886.539026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.539026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.539026 (E_RNA) where: Base-Base interactions energy: -606.874 where: short stacking energy: -251.347 Base-Backbone interact. energy: -0.870 local terms energy: -278.795232 where: bonds (distance) C4'-P energy: -57.455 bonds (distance) P-C4' energy: -51.754 flat angles C4'-P-C4' energy: -60.839 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -72.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -832.099125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.099125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.099125 (E_RNA) where: Base-Base interactions energy: -562.995 where: short stacking energy: -258.872 Base-Backbone interact. energy: -0.377 local terms energy: -268.727406 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -60.162 flat angles P-C4'-P energy: -39.269 tors. eta vs tors. theta energy: -77.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -796.828034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.828034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.828034 (E_RNA) where: Base-Base interactions energy: -541.828 where: short stacking energy: -246.339 Base-Backbone interact. energy: -1.752 local terms energy: -253.248376 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -41.492 tors. eta vs tors. theta energy: -60.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -764.461104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.461104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.461104 (E_RNA) where: Base-Base interactions energy: -495.125 where: short stacking energy: -239.968 Base-Backbone interact. energy: -2.048 local terms energy: -267.288137 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -57.301 flat angles C4'-P-C4' energy: -52.656 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -72.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -556.760567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.760567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.760567 (E_RNA) where: Base-Base interactions energy: -349.382 where: short stacking energy: -152.002 Base-Backbone interact. energy: -1.002 local terms energy: -206.376785 where: bonds (distance) C4'-P energy: -51.150 bonds (distance) P-C4' energy: -52.036 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -29.399 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: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -503.350275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.350275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.350275 (E_RNA) where: Base-Base interactions energy: -309.231 where: short stacking energy: -152.863 Base-Backbone interact. energy: 2.576 local terms energy: -196.695172 where: bonds (distance) C4'-P energy: -45.586 bonds (distance) P-C4' energy: -53.014 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -21.869 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: 169 Temperature: 1.250000 Total energy: -534.371967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.371967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.371967 (E_RNA) where: Base-Base interactions energy: -345.849 where: short stacking energy: -155.206 Base-Backbone interact. energy: -0.893 local terms energy: -187.630008 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -50.631 flat angles C4'-P-C4' energy: -46.489 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -24.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -319.722714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.722714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.722714 (E_RNA) where: Base-Base interactions energy: -154.235 where: short stacking energy: -89.455 Base-Backbone interact. energy: -0.636 local terms energy: -164.851299 where: bonds (distance) C4'-P energy: -47.659 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -6.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -221.561737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.561737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.561737 (E_RNA) where: Base-Base interactions energy: -79.928 where: short stacking energy: -67.517 Base-Backbone interact. energy: -0.608 local terms energy: -141.025504 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: 9.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -942.088790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.088790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.088790 (E_RNA) where: Base-Base interactions energy: -645.794 where: short stacking energy: -268.222 Base-Backbone interact. energy: -0.368 local terms energy: -295.926291 where: bonds (distance) C4'-P energy: -57.966 bonds (distance) P-C4' energy: -61.151 flat angles C4'-P-C4' energy: -62.774 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -76.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -883.383654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.383654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.383654 (E_RNA) where: Base-Base interactions energy: -612.427 where: short stacking energy: -239.778 Base-Backbone interact. energy: -0.962 local terms energy: -269.994533 where: bonds (distance) C4'-P energy: -52.296 bonds (distance) P-C4' energy: -58.134 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -37.171 tors. eta vs tors. theta energy: -69.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -837.908738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.908738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.908738 (E_RNA) where: Base-Base interactions energy: -557.989 where: short stacking energy: -243.475 Base-Backbone interact. energy: -1.155 local terms energy: -278.764216 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -61.398 flat angles P-C4'-P energy: -43.880 tors. eta vs tors. theta energy: -76.842 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: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -754.521829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.521829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.521829 (E_RNA) where: Base-Base interactions energy: -513.017 where: short stacking energy: -223.266 Base-Backbone interact. energy: -0.097 local terms energy: -241.408017 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -57.995 flat angles P-C4'-P energy: -35.950 tors. eta vs tors. theta energy: -65.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -727.069083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.069083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.069083 (E_RNA) where: Base-Base interactions energy: -468.002 where: short stacking energy: -232.165 Base-Backbone interact. energy: -0.242 local terms energy: -258.825333 where: bonds (distance) C4'-P energy: -49.986 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -56.231 flat angles P-C4'-P energy: -43.185 tors. eta vs tors. theta energy: -64.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -538.415032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.415032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.415032 (E_RNA) where: Base-Base interactions energy: -321.516 where: short stacking energy: -167.279 Base-Backbone interact. energy: -0.997 local terms energy: -215.901586 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -50.928 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -33.449 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: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -544.021931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.021931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.021931 (E_RNA) where: Base-Base interactions energy: -348.303 where: short stacking energy: -140.296 Base-Backbone interact. energy: -1.717 local terms energy: -194.001749 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -23.469 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: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -461.972327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.972327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.972327 (E_RNA) where: Base-Base interactions energy: -288.332 where: short stacking energy: -129.104 Base-Backbone interact. energy: 0.342 local terms energy: -173.982204 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -25.614 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: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -325.511126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.511126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.511126 (E_RNA) where: Base-Base interactions energy: -166.094 where: short stacking energy: -97.728 Base-Backbone interact. energy: -0.931 local terms energy: -158.485599 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -5.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -229.323784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.323784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.323784 (E_RNA) where: Base-Base interactions energy: -67.704 where: short stacking energy: -64.988 Base-Backbone interact. energy: -0.110 local terms energy: -161.509825 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: 9.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -920.045448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.045448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.045448 (E_RNA) where: Base-Base interactions energy: -631.156 where: short stacking energy: -264.854 Base-Backbone interact. energy: -2.822 local terms energy: -286.067958 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -62.519 flat angles P-C4'-P energy: -48.510 tors. eta vs tors. theta energy: -76.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -890.746815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.746815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.746815 (E_RNA) where: Base-Base interactions energy: -613.755 where: short stacking energy: -243.605 Base-Backbone interact. energy: -2.493 local terms energy: -274.498678 where: bonds (distance) C4'-P energy: -55.888 bonds (distance) P-C4' energy: -62.694 flat angles C4'-P-C4' energy: -54.177 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -70.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -842.330580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.330580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.330580 (E_RNA) where: Base-Base interactions energy: -560.727 where: short stacking energy: -251.301 Base-Backbone interact. energy: -0.144 local terms energy: -281.458926 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -51.618 flat angles C4'-P-C4' energy: -63.540 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -85.850 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: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -775.857868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.857868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.857868 (E_RNA) where: Base-Base interactions energy: -523.935 where: short stacking energy: -233.742 Base-Backbone interact. energy: -0.469 local terms energy: -251.453820 where: bonds (distance) C4'-P energy: -48.934 bonds (distance) P-C4' energy: -53.169 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -62.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -722.528464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.528464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.528464 (E_RNA) where: Base-Base interactions energy: -476.212 where: short stacking energy: -217.245 Base-Backbone interact. energy: -2.990 local terms energy: -243.326767 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -57.748 flat angles C4'-P-C4' energy: -54.883 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -54.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -601.368656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.368656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.368656 (E_RNA) where: Base-Base interactions energy: -374.052 where: short stacking energy: -178.492 Base-Backbone interact. energy: -0.924 local terms energy: -226.391782 where: bonds (distance) C4'-P energy: -51.009 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -59.024 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -45.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -512.129041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.129041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.129041 (E_RNA) where: Base-Base interactions energy: -311.654 where: short stacking energy: -151.100 Base-Backbone interact. energy: -0.032 local terms energy: -200.443398 where: bonds (distance) C4'-P energy: -61.280 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -31.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -491.770394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.770394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.770394 (E_RNA) where: Base-Base interactions energy: -276.403 where: short stacking energy: -141.243 Base-Backbone interact. energy: -1.323 local terms energy: -214.044529 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -31.988 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: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -310.225259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.225259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.225259 (E_RNA) where: Base-Base interactions energy: -145.281 where: short stacking energy: -99.458 Base-Backbone interact. energy: -1.046 local terms energy: -163.897798 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -12.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -260.174992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.174992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.174992 (E_RNA) where: Base-Base interactions energy: -106.452 where: short stacking energy: -67.429 Base-Backbone interact. energy: 1.836 local terms energy: -155.558479 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: 10.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -926.280172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.280172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.280172 (E_RNA) where: Base-Base interactions energy: -628.763 where: short stacking energy: -260.900 Base-Backbone interact. energy: -3.527 local terms energy: -293.989729 where: bonds (distance) C4'-P energy: -57.602 bonds (distance) P-C4' energy: -55.679 flat angles C4'-P-C4' energy: -55.761 flat angles P-C4'-P energy: -44.006 tors. eta vs tors. theta energy: -80.942 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: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -896.620727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.620727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.620727 (E_RNA) where: Base-Base interactions energy: -620.934 where: short stacking energy: -249.760 Base-Backbone interact. energy: -0.830 local terms energy: -274.856775 where: bonds (distance) C4'-P energy: -49.593 bonds (distance) P-C4' energy: -63.473 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -65.805 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: 172 Temperature: 1.000000 Total energy: -814.354780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.354780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.354780 (E_RNA) where: Base-Base interactions energy: -556.413 where: short stacking energy: -247.977 Base-Backbone interact. energy: 1.241 local terms energy: -259.182734 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -52.927 flat angles C4'-P-C4' energy: -52.754 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -69.731 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: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -751.419689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.419689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.419689 (E_RNA) where: Base-Base interactions energy: -502.179 where: short stacking energy: -226.277 Base-Backbone interact. energy: -1.066 local terms energy: -248.175504 where: bonds (distance) C4'-P energy: -47.783 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -51.768 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -68.453 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: 172 Temperature: 1.100000 Total energy: -731.837625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.837625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.837625 (E_RNA) where: Base-Base interactions energy: -469.202 where: short stacking energy: -218.270 Base-Backbone interact. energy: -1.079 local terms energy: -261.555695 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -60.816 flat angles C4'-P-C4' energy: -55.605 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -56.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -567.745400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.745400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.745400 (E_RNA) where: Base-Base interactions energy: -348.281 where: short stacking energy: -169.502 Base-Backbone interact. energy: -1.094 local terms energy: -218.370593 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -510.296487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.296487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.296487 (E_RNA) where: Base-Base interactions energy: -318.897 where: short stacking energy: -163.226 Base-Backbone interact. energy: 0.973 local terms energy: -192.372627 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -499.139983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.139983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.139983 (E_RNA) where: Base-Base interactions energy: -305.706 where: short stacking energy: -153.210 Base-Backbone interact. energy: 1.349 local terms energy: -194.783131 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -304.163759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.163759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.163759 (E_RNA) where: Base-Base interactions energy: -158.027 where: short stacking energy: -97.433 Base-Backbone interact. energy: 2.698 local terms energy: -148.834402 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -1.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -234.816482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.816482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.816482 (E_RNA) where: Base-Base interactions energy: -90.863 where: short stacking energy: -71.480 Base-Backbone interact. energy: 2.519 local terms energy: -146.471991 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: 9.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -914.494311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.494311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.494311 (E_RNA) where: Base-Base interactions energy: -631.946 where: short stacking energy: -249.172 Base-Backbone interact. energy: -3.850 local terms energy: -278.698185 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -59.176 flat angles C4'-P-C4' energy: -61.138 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -70.069 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: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -885.924381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.924381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.924381 (E_RNA) where: Base-Base interactions energy: -602.170 where: short stacking energy: -243.785 Base-Backbone interact. energy: 0.098 local terms energy: -283.852390 where: bonds (distance) C4'-P energy: -61.869 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -65.795 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -67.877 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: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -804.768630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.768630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.768630 (E_RNA) where: Base-Base interactions energy: -544.298 where: short stacking energy: -237.445 Base-Backbone interact. energy: -3.538 local terms energy: -256.931988 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -55.627 flat angles C4'-P-C4' energy: -55.645 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -74.044 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: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -766.844419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.844419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.844419 (E_RNA) where: Base-Base interactions energy: -524.239 where: short stacking energy: -244.565 Base-Backbone interact. energy: -1.397 local terms energy: -241.208609 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -51.461 flat angles C4'-P-C4' energy: -52.862 flat angles P-C4'-P energy: -37.887 tors. eta vs tors. theta energy: -56.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -687.984059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.984059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.984059 (E_RNA) where: Base-Base interactions energy: -448.606 where: short stacking energy: -205.350 Base-Backbone interact. energy: -0.521 local terms energy: -238.857062 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -51.427 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -36.696 tors. eta vs tors. theta energy: -55.439 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: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -601.050413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.050413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.050413 (E_RNA) where: Base-Base interactions energy: -366.697 where: short stacking energy: -186.282 Base-Backbone interact. energy: -0.487 local terms energy: -233.866232 where: bonds (distance) C4'-P energy: -58.682 bonds (distance) P-C4' energy: -59.485 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -44.344 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: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -545.249511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.249511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.249511 (E_RNA) where: Base-Base interactions energy: -331.113 where: short stacking energy: -146.789 Base-Backbone interact. energy: -1.903 local terms energy: -212.232913 where: bonds (distance) C4'-P energy: -49.137 bonds (distance) P-C4' energy: -54.599 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -26.577 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: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -508.076514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.076514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.076514 (E_RNA) where: Base-Base interactions energy: -309.198 where: short stacking energy: -145.793 Base-Backbone interact. energy: -0.373 local terms energy: -198.504939 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -28.549 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: 173 Temperature: 1.300000 Total energy: -341.867159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.867159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.867159 (E_RNA) where: Base-Base interactions energy: -174.222 where: short stacking energy: -103.276 Base-Backbone interact. energy: -1.588 local terms energy: -166.057537 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -9.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -237.815457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.815457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.815457 (E_RNA) where: Base-Base interactions energy: -78.235 where: short stacking energy: -75.338 Base-Backbone interact. energy: -1.012 local terms energy: -158.568247 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: 4.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -913.854805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.854805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.854805 (E_RNA) where: Base-Base interactions energy: -623.207 where: short stacking energy: -271.815 Base-Backbone interact. energy: -1.231 local terms energy: -289.417007 where: bonds (distance) C4'-P energy: -51.958 bonds (distance) P-C4' energy: -54.255 flat angles C4'-P-C4' energy: -62.947 flat angles P-C4'-P energy: -36.879 tors. eta vs tors. theta energy: -83.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -880.809027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.809027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.809027 (E_RNA) where: Base-Base interactions energy: -610.218 where: short stacking energy: -231.466 Base-Backbone interact. energy: -2.039 local terms energy: -268.551974 where: bonds (distance) C4'-P energy: -56.347 bonds (distance) P-C4' energy: -55.363 flat angles C4'-P-C4' energy: -58.160 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -63.258 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: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -791.751327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.751327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.751327 (E_RNA) where: Base-Base interactions energy: -520.617 where: short stacking energy: -245.912 Base-Backbone interact. energy: -0.096 local terms energy: -271.037933 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -65.018 flat angles P-C4'-P energy: -46.408 tors. eta vs tors. theta energy: -78.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -773.407857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.407857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.407857 (E_RNA) where: Base-Base interactions energy: -500.680 where: short stacking energy: -223.744 Base-Backbone interact. energy: 2.259 local terms energy: -274.987106 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -51.613 flat angles C4'-P-C4' energy: -60.918 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -68.472 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: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -683.654525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.654525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.654525 (E_RNA) where: Base-Base interactions energy: -428.826 where: short stacking energy: -211.090 Base-Backbone interact. energy: -1.558 local terms energy: -253.270550 where: bonds (distance) C4'-P energy: -50.811 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -56.288 flat angles P-C4'-P energy: -38.717 tors. eta vs tors. theta energy: -61.689 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: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -579.627795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.627795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.627795 (E_RNA) where: Base-Base interactions energy: -353.383 where: short stacking energy: -169.769 Base-Backbone interact. energy: 1.537 local terms energy: -227.781871 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -55.481 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -43.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -484.716421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.716421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.716421 (E_RNA) where: Base-Base interactions energy: -284.346 where: short stacking energy: -133.354 Base-Backbone interact. energy: -0.037 local terms energy: -200.333605 where: bonds (distance) C4'-P energy: -56.250 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -27.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -543.582368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.582368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.582368 (E_RNA) where: Base-Base interactions energy: -319.706 where: short stacking energy: -136.725 Base-Backbone interact. energy: -1.520 local terms energy: -222.356358 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -52.316 flat angles C4'-P-C4' energy: -56.813 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -357.105939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.105939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.105939 (E_RNA) where: Base-Base interactions energy: -190.396 where: short stacking energy: -107.831 Base-Backbone interact. energy: 1.014 local terms energy: -167.722966 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -10.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -254.286170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.286170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.286170 (E_RNA) where: Base-Base interactions energy: -86.992 where: short stacking energy: -82.271 Base-Backbone interact. energy: 0.273 local terms energy: -167.566357 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -12.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -911.052427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.052427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.052427 (E_RNA) where: Base-Base interactions energy: -618.441 where: short stacking energy: -263.372 Base-Backbone interact. energy: -2.913 local terms energy: -289.698647 where: bonds (distance) C4'-P energy: -49.241 bonds (distance) P-C4' energy: -55.279 flat angles C4'-P-C4' energy: -66.791 flat angles P-C4'-P energy: -43.565 tors. eta vs tors. theta energy: -74.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -864.681691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.681691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.681691 (E_RNA) where: Base-Base interactions energy: -589.511 where: short stacking energy: -243.340 Base-Backbone interact. energy: -1.558 local terms energy: -273.612928 where: bonds (distance) C4'-P energy: -62.248 bonds (distance) P-C4' energy: -60.024 flat angles C4'-P-C4' energy: -58.601 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -63.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -797.356658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.356658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.356658 (E_RNA) where: Base-Base interactions energy: -511.940 where: short stacking energy: -258.255 Base-Backbone interact. energy: -1.919 local terms energy: -283.498077 where: bonds (distance) C4'-P energy: -53.901 bonds (distance) P-C4' energy: -51.798 flat angles C4'-P-C4' energy: -62.682 flat angles P-C4'-P energy: -38.990 tors. eta vs tors. theta energy: -76.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -783.796887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.796887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.796887 (E_RNA) where: Base-Base interactions energy: -529.938 where: short stacking energy: -227.324 Base-Backbone interact. energy: -0.252 local terms energy: -253.607081 where: bonds (distance) C4'-P energy: -48.878 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -56.495 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -60.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -706.667859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.667859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.667859 (E_RNA) where: Base-Base interactions energy: -464.717 where: short stacking energy: -201.822 Base-Backbone interact. energy: -1.792 local terms energy: -240.158343 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -52.616 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -60.333 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: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -568.387156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.387156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.387156 (E_RNA) where: Base-Base interactions energy: -364.669 where: short stacking energy: -169.869 Base-Backbone interact. energy: 0.920 local terms energy: -204.638501 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -39.048 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: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -488.439128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.439128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.439128 (E_RNA) where: Base-Base interactions energy: -282.085 where: short stacking energy: -147.133 Base-Backbone interact. energy: 0.997 local terms energy: -207.351840 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -56.148 flat angles C4'-P-C4' energy: -55.093 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -28.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -487.131439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.131439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.131439 (E_RNA) where: Base-Base interactions energy: -306.303 where: short stacking energy: -134.846 Base-Backbone interact. energy: 1.503 local terms energy: -182.331834 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -27.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -302.006691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.006691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.006691 (E_RNA) where: Base-Base interactions energy: -145.693 where: short stacking energy: -91.320 Base-Backbone interact. energy: -1.180 local terms energy: -155.133768 where: bonds (distance) C4'-P energy: -49.148 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -0.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -238.449726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.449726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.449726 (E_RNA) where: Base-Base interactions energy: -74.342 where: short stacking energy: -72.778 Base-Backbone interact. energy: -0.476 local terms energy: -163.632015 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -51.118 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: 5.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -917.984152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.984152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.984152 (E_RNA) where: Base-Base interactions energy: -636.018 where: short stacking energy: -255.431 Base-Backbone interact. energy: -0.771 local terms energy: -281.195271 where: bonds (distance) C4'-P energy: -52.957 bonds (distance) P-C4' energy: -56.407 flat angles C4'-P-C4' energy: -59.357 flat angles P-C4'-P energy: -41.259 tors. eta vs tors. theta energy: -71.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -895.799434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.799434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.799434 (E_RNA) where: Base-Base interactions energy: -613.756 where: short stacking energy: -243.911 Base-Backbone interact. energy: -1.622 local terms energy: -280.421094 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -57.491 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -47.105 tors. eta vs tors. theta energy: -76.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -815.678219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.678219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.678219 (E_RNA) where: Base-Base interactions energy: -531.854 where: short stacking energy: -245.207 Base-Backbone interact. energy: -1.277 local terms energy: -282.547091 where: bonds (distance) C4'-P energy: -51.388 bonds (distance) P-C4' energy: -54.934 flat angles C4'-P-C4' energy: -63.830 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -72.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -755.956606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.956606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.956606 (E_RNA) where: Base-Base interactions energy: -509.645 where: short stacking energy: -231.266 Base-Backbone interact. energy: -0.687 local terms energy: -245.624251 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -65.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -688.519082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.519082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.519082 (E_RNA) where: Base-Base interactions energy: -454.470 where: short stacking energy: -207.570 Base-Backbone interact. energy: 0.117 local terms energy: -234.166499 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -64.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -592.243948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.243948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.243948 (E_RNA) where: Base-Base interactions energy: -360.124 where: short stacking energy: -161.998 Base-Backbone interact. energy: -0.918 local terms energy: -231.202206 where: bonds (distance) C4'-P energy: -52.358 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -56.274 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -476.293293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.293293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.293293 (E_RNA) where: Base-Base interactions energy: -307.180 where: short stacking energy: -153.626 Base-Backbone interact. energy: 4.915 local terms energy: -174.027470 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -28.549 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: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -472.239890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.239890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.239890 (E_RNA) where: Base-Base interactions energy: -269.626 where: short stacking energy: -126.900 Base-Backbone interact. energy: -0.407 local terms energy: -202.206621 where: bonds (distance) C4'-P energy: -55.526 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -20.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -293.448012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.448012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.448012 (E_RNA) where: Base-Base interactions energy: -115.390 where: short stacking energy: -88.487 Base-Backbone interact. energy: 0.764 local terms energy: -178.821652 where: bonds (distance) C4'-P energy: -53.840 bonds (distance) P-C4' energy: -57.738 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -1.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -292.434374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.434374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.434374 (E_RNA) where: Base-Base interactions energy: -149.077 where: short stacking energy: -89.849 Base-Backbone interact. energy: 2.291 local terms energy: -145.647781 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -1.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -908.447960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.447960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.447960 (E_RNA) where: Base-Base interactions energy: -619.472 where: short stacking energy: -260.674 Base-Backbone interact. energy: 0.006 local terms energy: -288.982024 where: bonds (distance) C4'-P energy: -60.354 bonds (distance) P-C4' energy: -57.246 flat angles C4'-P-C4' energy: -60.514 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -77.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -871.427868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.427868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.427868 (E_RNA) where: Base-Base interactions energy: -598.721 where: short stacking energy: -243.877 Base-Backbone interact. energy: 1.516 local terms energy: -274.222338 where: bonds (distance) C4'-P energy: -54.807 bonds (distance) P-C4' energy: -56.723 flat angles C4'-P-C4' energy: -62.057 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -65.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -789.202639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.202639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.202639 (E_RNA) where: Base-Base interactions energy: -519.846 where: short stacking energy: -239.332 Base-Backbone interact. energy: -1.219 local terms energy: -268.137425 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -59.976 flat angles P-C4'-P energy: -40.359 tors. eta vs tors. theta energy: -71.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -795.043308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.043308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.043308 (E_RNA) where: Base-Base interactions energy: -521.713 where: short stacking energy: -245.535 Base-Backbone interact. energy: 1.184 local terms energy: -274.515096 where: bonds (distance) C4'-P energy: -58.776 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -56.294 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -71.412 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: 177 Temperature: 1.100000 Total energy: -709.473750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.473750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.473750 (E_RNA) where: Base-Base interactions energy: -462.233 where: short stacking energy: -219.684 Base-Backbone interact. energy: -0.933 local terms energy: -246.307154 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -55.739 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -61.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -627.258494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.258494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.258494 (E_RNA) where: Base-Base interactions energy: -402.044 where: short stacking energy: -184.316 Base-Backbone interact. energy: -0.448 local terms energy: -224.766731 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -43.209 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: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -521.330765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.330765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.330765 (E_RNA) where: Base-Base interactions energy: -312.540 where: short stacking energy: -167.079 Base-Backbone interact. energy: -0.693 local terms energy: -208.097782 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -29.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -456.873090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.873090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.873090 (E_RNA) where: Base-Base interactions energy: -258.439 where: short stacking energy: -136.595 Base-Backbone interact. energy: 0.392 local terms energy: -198.825367 where: bonds (distance) C4'-P energy: -53.516 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -265.408994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.408994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.408994 (E_RNA) where: Base-Base interactions energy: -110.065 where: short stacking energy: -88.577 Base-Backbone interact. energy: -0.865 local terms energy: -154.479371 where: bonds (distance) C4'-P energy: -49.115 bonds (distance) P-C4' energy: -52.913 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -2.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -272.302632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.302632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.302632 (E_RNA) where: Base-Base interactions energy: -123.335 where: short stacking energy: -70.744 Base-Backbone interact. energy: -0.837 local terms energy: -148.130639 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: 3.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -913.917074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.917074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.917074 (E_RNA) where: Base-Base interactions energy: -622.720 where: short stacking energy: -260.409 Base-Backbone interact. energy: -4.891 local terms energy: -286.305751 where: bonds (distance) C4'-P energy: -52.338 bonds (distance) P-C4' energy: -59.832 flat angles C4'-P-C4' energy: -61.471 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -78.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -869.239084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.239084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.239084 (E_RNA) where: Base-Base interactions energy: -593.838 where: short stacking energy: -250.826 Base-Backbone interact. energy: -1.555 local terms energy: -273.846121 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -59.214 flat angles C4'-P-C4' energy: -57.385 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -75.949 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: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -804.555015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.555015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.555015 (E_RNA) where: Base-Base interactions energy: -512.421 where: short stacking energy: -258.414 Base-Backbone interact. energy: -2.099 local terms energy: -290.034232 where: bonds (distance) C4'-P energy: -51.849 bonds (distance) P-C4' energy: -59.452 flat angles C4'-P-C4' energy: -58.745 flat angles P-C4'-P energy: -47.285 tors. eta vs tors. theta energy: -72.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -794.834534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.834534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.834534 (E_RNA) where: Base-Base interactions energy: -525.926 where: short stacking energy: -236.054 Base-Backbone interact. energy: -0.312 local terms energy: -268.596415 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -60.113 flat angles P-C4'-P energy: -39.749 tors. eta vs tors. theta energy: -74.908 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: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -703.806627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.806627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.806627 (E_RNA) where: Base-Base interactions energy: -470.287 where: short stacking energy: -217.776 Base-Backbone interact. energy: -0.874 local terms energy: -232.645687 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -54.993 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -54.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -645.572880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.572880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.572880 (E_RNA) where: Base-Base interactions energy: -416.108 where: short stacking energy: -199.022 Base-Backbone interact. energy: -0.294 local terms energy: -229.170761 where: bonds (distance) C4'-P energy: -46.887 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -53.934 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -48.773 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: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -520.925680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.925680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.925680 (E_RNA) where: Base-Base interactions energy: -316.038 where: short stacking energy: -136.380 Base-Backbone interact. energy: -0.213 local terms energy: -204.674504 where: bonds (distance) C4'-P energy: -57.828 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -19.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -486.649227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.649227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.649227 (E_RNA) where: Base-Base interactions energy: -290.923 where: short stacking energy: -157.327 Base-Backbone interact. energy: 4.509 local terms energy: -200.234650 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -53.972 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -26.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -275.552604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.552604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.552604 (E_RNA) where: Base-Base interactions energy: -122.148 where: short stacking energy: -87.756 Base-Backbone interact. energy: 2.896 local terms energy: -156.300331 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -4.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -230.411564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.411564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.411564 (E_RNA) where: Base-Base interactions energy: -76.917 where: short stacking energy: -68.010 Base-Backbone interact. energy: -1.329 local terms energy: -152.165632 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -47.227 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -2.459 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: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -917.189586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.189586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.189586 (E_RNA) where: Base-Base interactions energy: -627.936 where: short stacking energy: -258.032 Base-Backbone interact. energy: -4.943 local terms energy: -284.310082 where: bonds (distance) C4'-P energy: -59.111 bonds (distance) P-C4' energy: -48.423 flat angles C4'-P-C4' energy: -64.283 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -76.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -892.938926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.938926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.938926 (E_RNA) where: Base-Base interactions energy: -608.894 where: short stacking energy: -255.892 Base-Backbone interact. energy: -2.032 local terms energy: -282.012926 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -52.689 flat angles C4'-P-C4' energy: -57.258 flat angles P-C4'-P energy: -45.913 tors. eta vs tors. theta energy: -76.326 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: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -808.653580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.653580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.653580 (E_RNA) where: Base-Base interactions energy: -530.190 where: short stacking energy: -253.269 Base-Backbone interact. energy: -2.870 local terms energy: -275.593360 where: bonds (distance) C4'-P energy: -53.253 bonds (distance) P-C4' energy: -55.671 flat angles C4'-P-C4' energy: -59.357 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -70.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -775.474813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.474813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.474813 (E_RNA) where: Base-Base interactions energy: -500.119 where: short stacking energy: -229.707 Base-Backbone interact. energy: -0.735 local terms energy: -274.621045 where: bonds (distance) C4'-P energy: -55.493 bonds (distance) P-C4' energy: -51.939 flat angles C4'-P-C4' energy: -60.007 flat angles P-C4'-P energy: -41.883 tors. eta vs tors. theta energy: -65.300 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: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -751.486182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.486182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.486182 (E_RNA) where: Base-Base interactions energy: -503.480 where: short stacking energy: -239.590 Base-Backbone interact. energy: 1.089 local terms energy: -249.094666 where: bonds (distance) C4'-P energy: -55.733 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -50.922 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -66.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -625.160487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.160487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.160487 (E_RNA) where: Base-Base interactions energy: -402.456 where: short stacking energy: -179.986 Base-Backbone interact. energy: 1.752 local terms energy: -224.456408 where: bonds (distance) C4'-P energy: -53.391 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -592.061068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.061068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.061068 (E_RNA) where: Base-Base interactions energy: -392.360 where: short stacking energy: -171.447 Base-Backbone interact. energy: -1.683 local terms energy: -198.017569 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -518.102171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.102171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.102171 (E_RNA) where: Base-Base interactions energy: -306.537 where: short stacking energy: -122.578 Base-Backbone interact. energy: -0.195 local terms energy: -211.369436 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -52.948 flat angles C4'-P-C4' energy: -55.950 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -19.725 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: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -282.914156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.914156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.914156 (E_RNA) where: Base-Base interactions energy: -117.194 where: short stacking energy: -76.338 Base-Backbone interact. energy: -1.465 local terms energy: -164.255705 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -56.572 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: 1.292 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: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -249.284709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.284709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.284709 (E_RNA) where: Base-Base interactions energy: -92.498 where: short stacking energy: -71.686 Base-Backbone interact. energy: 0.654 local terms energy: -157.441206 where: bonds (distance) C4'-P energy: -51.307 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -21.854 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: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -906.644979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.644979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.644979 (E_RNA) where: Base-Base interactions energy: -616.087 where: short stacking energy: -264.900 Base-Backbone interact. energy: -1.613 local terms energy: -288.944399 where: bonds (distance) C4'-P energy: -53.859 bonds (distance) P-C4' energy: -59.552 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -76.613 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: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -892.064376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.064376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.064376 (E_RNA) where: Base-Base interactions energy: -606.703 where: short stacking energy: -248.458 Base-Backbone interact. energy: -3.493 local terms energy: -281.867984 where: bonds (distance) C4'-P energy: -54.217 bonds (distance) P-C4' energy: -51.353 flat angles C4'-P-C4' energy: -62.194 flat angles P-C4'-P energy: -42.231 tors. eta vs tors. theta energy: -71.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -806.545248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.545248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.545248 (E_RNA) where: Base-Base interactions energy: -532.545 where: short stacking energy: -259.693 Base-Backbone interact. energy: 1.313 local terms energy: -275.314159 where: bonds (distance) C4'-P energy: -58.020 bonds (distance) P-C4' energy: -53.691 flat angles C4'-P-C4' energy: -61.572 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -66.637 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: 180 Temperature: 1.050000 Total energy: -795.476921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.476921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.476921 (E_RNA) where: Base-Base interactions energy: -512.653 where: short stacking energy: -251.121 Base-Backbone interact. energy: -1.037 local terms energy: -281.786984 where: bonds (distance) C4'-P energy: -50.138 bonds (distance) P-C4' energy: -56.362 flat angles C4'-P-C4' energy: -57.049 flat angles P-C4'-P energy: -43.589 tors. eta vs tors. theta energy: -74.649 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: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -733.055197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.055197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.055197 (E_RNA) where: Base-Base interactions energy: -475.024 where: short stacking energy: -226.920 Base-Backbone interact. energy: -0.236 local terms energy: -257.795181 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -56.442 flat angles P-C4'-P energy: -42.970 tors. eta vs tors. theta energy: -62.362 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: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -603.691146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.691146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.691146 (E_RNA) where: Base-Base interactions energy: -390.062 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.009 local terms energy: -213.620640 where: bonds (distance) C4'-P energy: -52.342 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -636.165927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.165927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.165927 (E_RNA) where: Base-Base interactions energy: -399.365 where: short stacking energy: -177.405 Base-Backbone interact. energy: -1.647 local terms energy: -235.153651 where: bonds (distance) C4'-P energy: -50.707 bonds (distance) P-C4' energy: -54.273 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -43.119 tors. eta vs tors. theta energy: -45.399 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: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -470.511528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.511528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.511528 (E_RNA) where: Base-Base interactions energy: -281.403 where: short stacking energy: -130.610 Base-Backbone interact. energy: -3.181 local terms energy: -185.928333 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -21.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -281.665346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.665346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.665346 (E_RNA) where: Base-Base interactions energy: -105.081 where: short stacking energy: -79.692 Base-Backbone interact. energy: 2.744 local terms energy: -179.328277 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -57.277 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: 0.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -257.896239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.896239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.896239 (E_RNA) where: Base-Base interactions energy: -108.597 where: short stacking energy: -71.937 Base-Backbone interact. energy: 0.407 local terms energy: -149.706077 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: 3.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -924.003197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.003197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.003197 (E_RNA) where: Base-Base interactions energy: -627.235 where: short stacking energy: -266.952 Base-Backbone interact. energy: -1.710 local terms energy: -295.058145 where: bonds (distance) C4'-P energy: -62.256 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -62.356 flat angles P-C4'-P energy: -45.731 tors. eta vs tors. theta energy: -72.761 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: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -883.127428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.127428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.127428 (E_RNA) where: Base-Base interactions energy: -603.464 where: short stacking energy: -253.444 Base-Backbone interact. energy: 1.161 local terms energy: -280.824307 where: bonds (distance) C4'-P energy: -52.951 bonds (distance) P-C4' energy: -58.734 flat angles C4'-P-C4' energy: -60.838 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -73.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -806.896049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.896049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.896049 (E_RNA) where: Base-Base interactions energy: -539.278 where: short stacking energy: -234.232 Base-Backbone interact. energy: 1.988 local terms energy: -269.606370 where: bonds (distance) C4'-P energy: -54.964 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -62.010 flat angles P-C4'-P energy: -40.798 tors. eta vs tors. theta energy: -67.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -807.675236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.675236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.675236 (E_RNA) where: Base-Base interactions energy: -545.620 where: short stacking energy: -253.426 Base-Backbone interact. energy: -0.427 local terms energy: -261.627892 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -59.827 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -77.751 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: 181 Temperature: 1.100000 Total energy: -719.216746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.216746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.216746 (E_RNA) where: Base-Base interactions energy: -464.166 where: short stacking energy: -222.330 Base-Backbone interact. energy: 0.197 local terms energy: -255.247460 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -54.777 flat angles C4'-P-C4' energy: -58.114 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -62.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -641.123019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.123019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.123019 (E_RNA) where: Base-Base interactions energy: -405.103 where: short stacking energy: -191.727 Base-Backbone interact. energy: -1.612 local terms energy: -234.407778 where: bonds (distance) C4'-P energy: -53.509 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -52.098 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -43.394 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: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -617.562720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.562720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.562720 (E_RNA) where: Base-Base interactions energy: -380.134 where: short stacking energy: -174.100 Base-Backbone interact. energy: -0.623 local terms energy: -236.806004 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -55.942 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -494.493823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.493823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.493823 (E_RNA) where: Base-Base interactions energy: -292.513 where: short stacking energy: -146.566 Base-Backbone interact. energy: 0.472 local terms energy: -202.452742 where: bonds (distance) C4'-P energy: -53.529 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -45.104 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -33.565 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: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -247.300744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.300744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.300744 (E_RNA) where: Base-Base interactions energy: -87.084 where: short stacking energy: -77.384 Base-Backbone interact. energy: -0.905 local terms energy: -159.311758 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -48.989 flat angles C4'-P-C4' energy: -40.682 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: 1.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -230.969616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.969616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.969616 (E_RNA) where: Base-Base interactions energy: -88.683 where: short stacking energy: -62.117 Base-Backbone interact. energy: 3.943 local terms energy: -146.229489 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -0.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -916.534909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.534909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.534909 (E_RNA) where: Base-Base interactions energy: -639.643 where: short stacking energy: -270.960 Base-Backbone interact. energy: -0.634 local terms energy: -276.258323 where: bonds (distance) C4'-P energy: -56.334 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -64.022 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -74.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -876.753340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.753340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.753340 (E_RNA) where: Base-Base interactions energy: -609.591 where: short stacking energy: -259.095 Base-Backbone interact. energy: -2.216 local terms energy: -264.946278 where: bonds (distance) C4'-P energy: -51.386 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -54.868 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -71.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -822.700500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.700500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.700500 (E_RNA) where: Base-Base interactions energy: -532.084 where: short stacking energy: -243.299 Base-Backbone interact. energy: 0.198 local terms energy: -290.814990 where: bonds (distance) C4'-P energy: -56.541 bonds (distance) P-C4' energy: -53.897 flat angles C4'-P-C4' energy: -63.082 flat angles P-C4'-P energy: -40.527 tors. eta vs tors. theta energy: -76.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -737.939619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.939619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.939619 (E_RNA) where: Base-Base interactions energy: -474.463 where: short stacking energy: -225.322 Base-Backbone interact. energy: -0.255 local terms energy: -263.221563 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -56.112 flat angles C4'-P-C4' energy: -61.146 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -62.871 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: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -695.183393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.183393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.183393 (E_RNA) where: Base-Base interactions energy: -455.182 where: short stacking energy: -219.696 Base-Backbone interact. energy: -0.328 local terms energy: -239.673180 where: bonds (distance) C4'-P energy: -53.639 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -52.622 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -56.519 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: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -641.706027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.706027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.706027 (E_RNA) where: Base-Base interactions energy: -401.993 where: short stacking energy: -196.524 Base-Backbone interact. energy: -2.135 local terms energy: -237.578076 where: bonds (distance) C4'-P energy: -55.291 bonds (distance) P-C4' energy: -56.773 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -604.389340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.389340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.389340 (E_RNA) where: Base-Base interactions energy: -383.687 where: short stacking energy: -169.538 Base-Backbone interact. energy: 1.576 local terms energy: -222.278152 where: bonds (distance) C4'-P energy: -55.123 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -60.689 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -457.980123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.980123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.980123 (E_RNA) where: Base-Base interactions energy: -275.015 where: short stacking energy: -133.248 Base-Backbone interact. energy: -1.380 local terms energy: -181.584190 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -21.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -285.273284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.273284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.273284 (E_RNA) where: Base-Base interactions energy: -108.574 where: short stacking energy: -96.237 Base-Backbone interact. energy: -0.730 local terms energy: -175.969439 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -10.264 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: 182 Temperature: 1.350000 Total energy: -224.670926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.670926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.670926 (E_RNA) where: Base-Base interactions energy: -80.115 where: short stacking energy: -55.357 Base-Backbone interact. energy: -0.312 local terms energy: -144.243794 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -52.601 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: 7.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -916.618849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.618849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.618849 (E_RNA) where: Base-Base interactions energy: -632.190 where: short stacking energy: -261.102 Base-Backbone interact. energy: 0.584 local terms energy: -285.012714 where: bonds (distance) C4'-P energy: -52.769 bonds (distance) P-C4' energy: -61.444 flat angles C4'-P-C4' energy: -61.859 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -72.728 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: 183 Temperature: 0.950000 Total energy: -883.813989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.813989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.813989 (E_RNA) where: Base-Base interactions energy: -609.320 where: short stacking energy: -252.812 Base-Backbone interact. energy: -2.209 local terms energy: -272.285617 where: bonds (distance) C4'-P energy: -58.820 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -60.762 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -69.730 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: 183 Temperature: 1.000000 Total energy: -811.690766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.690766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.690766 (E_RNA) where: Base-Base interactions energy: -534.147 where: short stacking energy: -246.306 Base-Backbone interact. energy: 0.311 local terms energy: -277.854755 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -50.858 flat angles C4'-P-C4' energy: -58.553 flat angles P-C4'-P energy: -44.538 tors. eta vs tors. theta energy: -75.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -745.740851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.740851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.740851 (E_RNA) where: Base-Base interactions energy: -504.175 where: short stacking energy: -214.158 Base-Backbone interact. energy: -2.517 local terms energy: -239.049564 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -53.653 flat angles C4'-P-C4' energy: -56.832 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -61.084 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: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -713.275901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.275901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.275901 (E_RNA) where: Base-Base interactions energy: -462.274 where: short stacking energy: -213.767 Base-Backbone interact. energy: 2.648 local terms energy: -253.649046 where: bonds (distance) C4'-P energy: -49.337 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -61.235 flat angles P-C4'-P energy: -42.685 tors. eta vs tors. theta energy: -58.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -609.696795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.696795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.696795 (E_RNA) where: Base-Base interactions energy: -384.979 where: short stacking energy: -176.353 Base-Backbone interact. energy: 0.746 local terms energy: -225.463667 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -619.233754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.233754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.233754 (E_RNA) where: Base-Base interactions energy: -382.310 where: short stacking energy: -177.258 Base-Backbone interact. energy: -0.835 local terms energy: -236.089340 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -54.543 flat angles C4'-P-C4' energy: -46.702 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -53.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -497.244921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.244921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.244921 (E_RNA) where: Base-Base interactions energy: -296.156 where: short stacking energy: -159.750 Base-Backbone interact. energy: -0.845 local terms energy: -200.244571 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -51.636 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -25.150 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: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -267.993124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.993124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.993124 (E_RNA) where: Base-Base interactions energy: -113.466 where: short stacking energy: -85.318 Base-Backbone interact. energy: 1.044 local terms energy: -155.571064 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -1.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -234.996125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.996125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.996125 (E_RNA) where: Base-Base interactions energy: -73.382 where: short stacking energy: -69.255 Base-Backbone interact. energy: 2.350 local terms energy: -163.963901 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -53.455 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: 9.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -894.700041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.700041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.700041 (E_RNA) where: Base-Base interactions energy: -620.080 where: short stacking energy: -257.389 Base-Backbone interact. energy: -0.399 local terms energy: -274.220835 where: bonds (distance) C4'-P energy: -57.968 bonds (distance) P-C4' energy: -52.159 flat angles C4'-P-C4' energy: -56.839 flat angles P-C4'-P energy: -43.008 tors. eta vs tors. theta energy: -64.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -887.659751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.659751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.659751 (E_RNA) where: Base-Base interactions energy: -596.378 where: short stacking energy: -240.348 Base-Backbone interact. energy: -1.111 local terms energy: -290.171109 where: bonds (distance) C4'-P energy: -59.252 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -61.940 flat angles P-C4'-P energy: -46.489 tors. eta vs tors. theta energy: -70.630 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: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -837.822207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.822207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.822207 (E_RNA) where: Base-Base interactions energy: -544.005 where: short stacking energy: -270.897 Base-Backbone interact. energy: -0.952 local terms energy: -292.865462 where: bonds (distance) C4'-P energy: -51.256 bonds (distance) P-C4' energy: -56.675 flat angles C4'-P-C4' energy: -60.793 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -89.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -745.671701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.671701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.671701 (E_RNA) where: Base-Base interactions energy: -478.936 where: short stacking energy: -242.831 Base-Backbone interact. energy: -1.173 local terms energy: -265.562797 where: bonds (distance) C4'-P energy: -51.054 bonds (distance) P-C4' energy: -54.821 flat angles C4'-P-C4' energy: -52.525 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -70.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -693.134258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.134258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.134258 (E_RNA) where: Base-Base interactions energy: -464.064 where: short stacking energy: -200.572 Base-Backbone interact. energy: -1.461 local terms energy: -227.609397 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -55.202 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -52.077 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: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -596.732857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.732857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.732857 (E_RNA) where: Base-Base interactions energy: -393.383 where: short stacking energy: -173.297 Base-Backbone interact. energy: -1.601 local terms energy: -201.748812 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -39.324 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: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -576.761605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.761605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.761605 (E_RNA) where: Base-Base interactions energy: -381.434 where: short stacking energy: -179.710 Base-Backbone interact. energy: -1.418 local terms energy: -193.909718 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -504.806182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.806182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.806182 (E_RNA) where: Base-Base interactions energy: -285.043 where: short stacking energy: -143.153 Base-Backbone interact. energy: -1.528 local terms energy: -218.235242 where: bonds (distance) C4'-P energy: -54.706 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -37.870 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: 184 Temperature: 1.300000 Total energy: -257.407835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.407835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.407835 (E_RNA) where: Base-Base interactions energy: -96.474 where: short stacking energy: -75.424 Base-Backbone interact. energy: 0.618 local terms energy: -161.551105 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: 4.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -289.571467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.571467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.571467 (E_RNA) where: Base-Base interactions energy: -133.434 where: short stacking energy: -86.596 Base-Backbone interact. energy: -0.970 local terms energy: -155.167489 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -49.216 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -1.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -882.142634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.142634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.142634 (E_RNA) where: Base-Base interactions energy: -597.114 where: short stacking energy: -256.884 Base-Backbone interact. energy: -3.813 local terms energy: -281.216346 where: bonds (distance) C4'-P energy: -58.858 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -57.542 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: -71.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -889.339786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.339786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.339786 (E_RNA) where: Base-Base interactions energy: -602.981 where: short stacking energy: -244.709 Base-Backbone interact. energy: -2.150 local terms energy: -284.208317 where: bonds (distance) C4'-P energy: -60.671 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -64.007 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -71.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -839.046604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.046604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.046604 (E_RNA) where: Base-Base interactions energy: -536.212 where: short stacking energy: -246.529 Base-Backbone interact. energy: 0.790 local terms energy: -303.624432 where: bonds (distance) C4'-P energy: -61.784 bonds (distance) P-C4' energy: -60.186 flat angles C4'-P-C4' energy: -64.964 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -79.509 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: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -745.546168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.546168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.546168 (E_RNA) where: Base-Base interactions energy: -472.916 where: short stacking energy: -219.222 Base-Backbone interact. energy: -0.681 local terms energy: -271.949396 where: bonds (distance) C4'-P energy: -60.129 bonds (distance) P-C4' energy: -55.796 flat angles C4'-P-C4' energy: -53.183 flat angles P-C4'-P energy: -42.376 tors. eta vs tors. theta energy: -60.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -648.413016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.413016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.413016 (E_RNA) where: Base-Base interactions energy: -416.107 where: short stacking energy: -190.915 Base-Backbone interact. energy: -1.452 local terms energy: -230.853964 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -53.681 flat angles C4'-P-C4' energy: -60.115 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -637.208052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.208052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.208052 (E_RNA) where: Base-Base interactions energy: -396.395 where: short stacking energy: -176.651 Base-Backbone interact. energy: -2.257 local terms energy: -238.556179 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -56.121 flat angles C4'-P-C4' energy: -55.974 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -569.630970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.630970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.630970 (E_RNA) where: Base-Base interactions energy: -355.789 where: short stacking energy: -169.581 Base-Backbone interact. energy: 1.086 local terms energy: -214.928044 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -51.526 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -526.008854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.008854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.008854 (E_RNA) where: Base-Base interactions energy: -341.194 where: short stacking energy: -173.558 Base-Backbone interact. energy: 2.075 local terms energy: -186.890593 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -40.589 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -256.383376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.383376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.383376 (E_RNA) where: Base-Base interactions energy: -86.498 where: short stacking energy: -71.993 Base-Backbone interact. energy: 0.009 local terms energy: -169.895076 where: bonds (distance) C4'-P energy: -52.652 bonds (distance) P-C4' energy: -53.329 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -6.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -236.801705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.801705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.801705 (E_RNA) where: Base-Base interactions energy: -88.362 where: short stacking energy: -66.616 Base-Backbone interact. energy: 5.397 local terms energy: -153.837095 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: 3.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -899.782172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.782172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.782172 (E_RNA) where: Base-Base interactions energy: -628.063 where: short stacking energy: -266.965 Base-Backbone interact. energy: -3.277 local terms energy: -268.442394 where: bonds (distance) C4'-P energy: -53.937 bonds (distance) P-C4' energy: -53.771 flat angles C4'-P-C4' energy: -50.714 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -75.671 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: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -897.207329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.207329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.207329 (E_RNA) where: Base-Base interactions energy: -609.984 where: short stacking energy: -263.596 Base-Backbone interact. energy: -2.542 local terms energy: -284.681045 where: bonds (distance) C4'-P energy: -61.204 bonds (distance) P-C4' energy: -49.121 flat angles C4'-P-C4' energy: -59.264 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -79.917 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: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -827.168863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.168863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.168863 (E_RNA) where: Base-Base interactions energy: -554.338 where: short stacking energy: -258.120 Base-Backbone interact. energy: -0.365 local terms energy: -272.465862 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -59.953 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -81.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -782.258561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.258561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.258561 (E_RNA) where: Base-Base interactions energy: -506.157 where: short stacking energy: -248.753 Base-Backbone interact. energy: -0.637 local terms energy: -275.465265 where: bonds (distance) C4'-P energy: -48.612 bonds (distance) P-C4' energy: -53.064 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -47.713 tors. eta vs tors. theta energy: -72.456 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: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -661.388214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.388214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.388214 (E_RNA) where: Base-Base interactions energy: -428.203 where: short stacking energy: -213.281 Base-Backbone interact. energy: -1.009 local terms energy: -232.176178 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -53.506 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -613.085368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.085368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.085368 (E_RNA) where: Base-Base interactions energy: -379.481 where: short stacking energy: -179.165 Base-Backbone interact. energy: -0.583 local terms energy: -233.020765 where: bonds (distance) C4'-P energy: -53.048 bonds (distance) P-C4' energy: -56.626 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -554.134578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.134578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.134578 (E_RNA) where: Base-Base interactions energy: -322.929 where: short stacking energy: -158.997 Base-Backbone interact. energy: 0.067 local terms energy: -231.273035 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -60.315 flat angles C4'-P-C4' energy: -56.470 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -33.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -530.359332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.359332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.359332 (E_RNA) where: Base-Base interactions energy: -318.140 where: short stacking energy: -156.154 Base-Backbone interact. energy: 0.229 local terms energy: -212.448693 where: bonds (distance) C4'-P energy: -49.598 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -27.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -274.443529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.443529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.443529 (E_RNA) where: Base-Base interactions energy: -118.718 where: short stacking energy: -67.816 Base-Backbone interact. energy: -0.619 local terms energy: -155.106260 where: bonds (distance) C4'-P energy: -50.174 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: 5.437 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: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -242.460734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.460734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.460734 (E_RNA) where: Base-Base interactions energy: -96.627 where: short stacking energy: -68.266 Base-Backbone interact. energy: -0.015 local terms energy: -145.818651 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -53.474 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: 5.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -909.747235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.747235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.747235 (E_RNA) where: Base-Base interactions energy: -630.048 where: short stacking energy: -261.527 Base-Backbone interact. energy: -0.022 local terms energy: -279.676387 where: bonds (distance) C4'-P energy: -56.187 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -67.414 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -72.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -889.412791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.412791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.412791 (E_RNA) where: Base-Base interactions energy: -610.656 where: short stacking energy: -255.711 Base-Backbone interact. energy: -3.614 local terms energy: -275.142942 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -55.912 flat angles C4'-P-C4' energy: -56.267 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -78.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -810.376133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.376133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.376133 (E_RNA) where: Base-Base interactions energy: -534.193 where: short stacking energy: -270.813 Base-Backbone interact. energy: -0.962 local terms energy: -275.220911 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -52.391 flat angles C4'-P-C4' energy: -62.682 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -77.799 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: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -771.723329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.723329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.723329 (E_RNA) where: Base-Base interactions energy: -511.011 where: short stacking energy: -240.728 Base-Backbone interact. energy: -1.692 local terms energy: -259.020456 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -52.179 flat angles C4'-P-C4' energy: -59.344 flat angles P-C4'-P energy: -42.369 tors. eta vs tors. theta energy: -62.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -664.798476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.798476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.798476 (E_RNA) where: Base-Base interactions energy: -428.546 where: short stacking energy: -202.304 Base-Backbone interact. energy: -0.895 local terms energy: -235.356850 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -53.558 flat angles C4'-P-C4' energy: -50.313 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -53.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -613.900349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.900349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.900349 (E_RNA) where: Base-Base interactions energy: -388.059 where: short stacking energy: -180.405 Base-Backbone interact. energy: -0.767 local terms energy: -225.075009 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -51.777 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -584.597107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.597107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.597107 (E_RNA) where: Base-Base interactions energy: -355.237 where: short stacking energy: -177.710 Base-Backbone interact. energy: -2.292 local terms energy: -227.068374 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -45.968 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -526.227212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.227212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.227212 (E_RNA) where: Base-Base interactions energy: -330.465 where: short stacking energy: -142.244 Base-Backbone interact. energy: -0.249 local terms energy: -195.512616 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -40.372 tors. eta vs tors. theta energy: -25.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -253.745393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.745393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.745393 (E_RNA) where: Base-Base interactions energy: -107.316 where: short stacking energy: -84.071 Base-Backbone interact. energy: -1.771 local terms energy: -144.658397 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: 3.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -242.019435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.019435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.019435 (E_RNA) where: Base-Base interactions energy: -103.009 where: short stacking energy: -70.425 Base-Backbone interact. energy: -1.643 local terms energy: -137.367233 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: 6.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -926.398189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.398189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.398189 (E_RNA) where: Base-Base interactions energy: -644.439 where: short stacking energy: -267.972 Base-Backbone interact. energy: -0.794 local terms energy: -281.165362 where: bonds (distance) C4'-P energy: -51.387 bonds (distance) P-C4' energy: -55.049 flat angles C4'-P-C4' energy: -57.795 flat angles P-C4'-P energy: -40.024 tors. eta vs tors. theta energy: -76.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -889.362619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.362619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.362619 (E_RNA) where: Base-Base interactions energy: -598.024 where: short stacking energy: -266.887 Base-Backbone interact. energy: 4.462 local terms energy: -295.800345 where: bonds (distance) C4'-P energy: -56.043 bonds (distance) P-C4' energy: -57.736 flat angles C4'-P-C4' energy: -60.413 flat angles P-C4'-P energy: -43.982 tors. eta vs tors. theta energy: -77.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -820.766349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.766349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.766349 (E_RNA) where: Base-Base interactions energy: -535.139 where: short stacking energy: -261.039 Base-Backbone interact. energy: -1.378 local terms energy: -284.249378 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -53.492 flat angles C4'-P-C4' energy: -59.945 flat angles P-C4'-P energy: -46.801 tors. eta vs tors. theta energy: -75.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -778.256450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.256450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.256450 (E_RNA) where: Base-Base interactions energy: -510.580 where: short stacking energy: -234.576 Base-Backbone interact. energy: -1.130 local terms energy: -266.546338 where: bonds (distance) C4'-P energy: -59.782 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -62.398 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -60.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -717.357889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.357889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.357889 (E_RNA) where: Base-Base interactions energy: -472.272 where: short stacking energy: -208.071 Base-Backbone interact. energy: -0.499 local terms energy: -244.586474 where: bonds (distance) C4'-P energy: -49.878 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -58.437 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -59.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -619.706942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.706942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.706942 (E_RNA) where: Base-Base interactions energy: -398.152 where: short stacking energy: -185.473 Base-Backbone interact. energy: 0.093 local terms energy: -221.647624 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -54.681 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -544.783065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.783065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.783065 (E_RNA) where: Base-Base interactions energy: -333.056 where: short stacking energy: -170.912 Base-Backbone interact. energy: -1.084 local terms energy: -210.643404 where: bonds (distance) C4'-P energy: -53.254 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -485.118080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.118080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.118080 (E_RNA) where: Base-Base interactions energy: -313.382 where: short stacking energy: -148.432 Base-Backbone interact. energy: 0.844 local terms energy: -172.579815 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -26.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -230.338496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.338496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.338496 (E_RNA) where: Base-Base interactions energy: -88.657 where: short stacking energy: -78.321 Base-Backbone interact. energy: -0.875 local terms energy: -140.806476 where: bonds (distance) C4'-P energy: -45.951 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: 2.978 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: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -251.318352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.318352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.318352 (E_RNA) where: Base-Base interactions energy: -106.037 where: short stacking energy: -80.965 Base-Backbone interact. energy: -0.089 local terms energy: -145.192302 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: 0.207 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: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -917.507517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.507517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.507517 (E_RNA) where: Base-Base interactions energy: -628.198 where: short stacking energy: -270.230 Base-Backbone interact. energy: -2.493 local terms energy: -286.816600 where: bonds (distance) C4'-P energy: -57.084 bonds (distance) P-C4' energy: -55.864 flat angles C4'-P-C4' energy: -64.041 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -67.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -896.457925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.457925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.457925 (E_RNA) where: Base-Base interactions energy: -620.523 where: short stacking energy: -252.300 Base-Backbone interact. energy: 0.320 local terms energy: -276.254716 where: bonds (distance) C4'-P energy: -54.761 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -57.035 flat angles P-C4'-P energy: -44.187 tors. eta vs tors. theta energy: -68.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -823.188037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.188037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.188037 (E_RNA) where: Base-Base interactions energy: -531.472 where: short stacking energy: -275.563 Base-Backbone interact. energy: -1.615 local terms energy: -290.100868 where: bonds (distance) C4'-P energy: -52.182 bonds (distance) P-C4' energy: -54.892 flat angles C4'-P-C4' energy: -62.289 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -81.487 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: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -793.457948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.457948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.457948 (E_RNA) where: Base-Base interactions energy: -508.708 where: short stacking energy: -233.595 Base-Backbone interact. energy: -0.359 local terms energy: -284.391619 where: bonds (distance) C4'-P energy: -50.666 bonds (distance) P-C4' energy: -59.700 flat angles C4'-P-C4' energy: -61.010 flat angles P-C4'-P energy: -42.531 tors. eta vs tors. theta energy: -70.484 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: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -691.960421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.960421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.960421 (E_RNA) where: Base-Base interactions energy: -444.014 where: short stacking energy: -194.103 Base-Backbone interact. energy: -0.843 local terms energy: -247.103182 where: bonds (distance) C4'-P energy: -50.849 bonds (distance) P-C4' energy: -56.330 flat angles C4'-P-C4' energy: -58.395 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -617.459887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.459887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.459887 (E_RNA) where: Base-Base interactions energy: -380.655 where: short stacking energy: -185.201 Base-Backbone interact. energy: -0.903 local terms energy: -235.902008 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -55.772 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -54.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -560.898207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.898207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.898207 (E_RNA) where: Base-Base interactions energy: -343.963 where: short stacking energy: -172.286 Base-Backbone interact. energy: -2.591 local terms energy: -214.343880 where: bonds (distance) C4'-P energy: -53.918 bonds (distance) P-C4' energy: -53.440 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -29.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -500.491764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.491764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.491764 (E_RNA) where: Base-Base interactions energy: -303.218 where: short stacking energy: -166.555 Base-Backbone interact. energy: -0.893 local terms energy: -196.380075 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -56.730 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -19.903 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: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -256.479735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.479735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.479735 (E_RNA) where: Base-Base interactions energy: -90.924 where: short stacking energy: -87.056 Base-Backbone interact. energy: -1.374 local terms energy: -164.181884 where: bonds (distance) C4'-P energy: -49.708 bonds (distance) P-C4' energy: -52.252 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -0.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -221.966065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.966065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.966065 (E_RNA) where: Base-Base interactions energy: -67.595 where: short stacking energy: -61.694 Base-Backbone interact. energy: -0.942 local terms energy: -153.428929 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -59.208 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: 4.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -909.575149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.575149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.575149 (E_RNA) where: Base-Base interactions energy: -629.994 where: short stacking energy: -263.200 Base-Backbone interact. energy: -1.563 local terms energy: -278.018044 where: bonds (distance) C4'-P energy: -55.540 bonds (distance) P-C4' energy: -52.991 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -74.123 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: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -872.256784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.256784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.256784 (E_RNA) where: Base-Base interactions energy: -593.505 where: short stacking energy: -256.075 Base-Backbone interact. energy: -1.420 local terms energy: -277.331311 where: bonds (distance) C4'-P energy: -58.652 bonds (distance) P-C4' energy: -57.643 flat angles C4'-P-C4' energy: -60.179 flat angles P-C4'-P energy: -36.775 tors. eta vs tors. theta energy: -64.083 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: 190 Temperature: 1.000000 Total energy: -821.825423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.825423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.825423 (E_RNA) where: Base-Base interactions energy: -551.682 where: short stacking energy: -255.164 Base-Backbone interact. energy: -0.406 local terms energy: -269.736763 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -57.380 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -73.551 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: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -771.691786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.691786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.691786 (E_RNA) where: Base-Base interactions energy: -502.806 where: short stacking energy: -219.682 Base-Backbone interact. energy: -1.599 local terms energy: -267.286642 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -53.705 flat angles C4'-P-C4' energy: -60.427 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -67.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -711.696664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.696664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.696664 (E_RNA) where: Base-Base interactions energy: -456.186 where: short stacking energy: -208.538 Base-Backbone interact. energy: -0.438 local terms energy: -255.072374 where: bonds (distance) C4'-P energy: -53.052 bonds (distance) P-C4' energy: -52.407 flat angles C4'-P-C4' energy: -55.077 flat angles P-C4'-P energy: -38.487 tors. eta vs tors. theta energy: -56.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -644.037067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.037067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.037067 (E_RNA) where: Base-Base interactions energy: -414.535 where: short stacking energy: -191.663 Base-Backbone interact. energy: -0.866 local terms energy: -228.635709 where: bonds (distance) C4'-P energy: -50.683 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -52.866 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -537.470311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.470311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.470311 (E_RNA) where: Base-Base interactions energy: -340.413 where: short stacking energy: -145.512 Base-Backbone interact. energy: -1.270 local terms energy: -195.787364 where: bonds (distance) C4'-P energy: -50.285 bonds (distance) P-C4' energy: -52.487 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -17.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -495.239228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.239228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.239228 (E_RNA) where: Base-Base interactions energy: -292.540 where: short stacking energy: -141.002 Base-Backbone interact. energy: -0.594 local terms energy: -202.105872 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -51.363 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -24.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -249.576885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.576885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.576885 (E_RNA) where: Base-Base interactions energy: -85.078 where: short stacking energy: -64.524 Base-Backbone interact. energy: 0.260 local terms energy: -164.758637 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -54.376 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -7.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -253.917230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.917230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.917230 (E_RNA) where: Base-Base interactions energy: -93.589 where: short stacking energy: -82.249 Base-Backbone interact. energy: -0.587 local terms energy: -159.741156 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -0.481 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: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -904.881243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.881243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.881243 (E_RNA) where: Base-Base interactions energy: -599.793 where: short stacking energy: -278.048 Base-Backbone interact. energy: -1.202 local terms energy: -303.886557 where: bonds (distance) C4'-P energy: -59.599 bonds (distance) P-C4' energy: -62.993 flat angles C4'-P-C4' energy: -62.247 flat angles P-C4'-P energy: -44.929 tors. eta vs tors. theta energy: -74.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -878.839582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.839582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.839582 (E_RNA) where: Base-Base interactions energy: -599.428 where: short stacking energy: -246.120 Base-Backbone interact. energy: -3.467 local terms energy: -275.944431 where: bonds (distance) C4'-P energy: -56.395 bonds (distance) P-C4' energy: -57.242 flat angles C4'-P-C4' energy: -58.009 flat angles P-C4'-P energy: -37.801 tors. eta vs tors. theta energy: -66.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -825.998299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.998299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.998299 (E_RNA) where: Base-Base interactions energy: -560.341 where: short stacking energy: -259.982 Base-Backbone interact. energy: -0.193 local terms energy: -265.463868 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -58.265 flat angles C4'-P-C4' energy: -54.695 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -80.390 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: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -749.092546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.092546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.092546 (E_RNA) where: Base-Base interactions energy: -497.240 where: short stacking energy: -247.873 Base-Backbone interact. energy: -0.068 local terms energy: -251.784092 where: bonds (distance) C4'-P energy: -53.727 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -57.314 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -65.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -755.825882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.825882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.825882 (E_RNA) where: Base-Base interactions energy: -485.250 where: short stacking energy: -216.530 Base-Backbone interact. energy: -1.273 local terms energy: -269.303540 where: bonds (distance) C4'-P energy: -50.348 bonds (distance) P-C4' energy: -56.247 flat angles C4'-P-C4' energy: -52.354 flat angles P-C4'-P energy: -43.284 tors. eta vs tors. theta energy: -67.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -659.130634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.130634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.130634 (E_RNA) where: Base-Base interactions energy: -420.022 where: short stacking energy: -200.682 Base-Backbone interact. energy: -0.620 local terms energy: -238.488482 where: bonds (distance) C4'-P energy: -50.946 bonds (distance) P-C4' energy: -58.798 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -548.110316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.110316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.110316 (E_RNA) where: Base-Base interactions energy: -322.802 where: short stacking energy: -157.529 Base-Backbone interact. energy: -2.526 local terms energy: -222.783009 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -53.504 flat angles C4'-P-C4' energy: -57.065 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -32.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -497.854001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.854001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.854001 (E_RNA) where: Base-Base interactions energy: -300.599 where: short stacking energy: -143.430 Base-Backbone interact. energy: -1.827 local terms energy: -195.428390 where: bonds (distance) C4'-P energy: -57.763 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -20.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -256.230941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.230941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.230941 (E_RNA) where: Base-Base interactions energy: -105.561 where: short stacking energy: -82.428 Base-Backbone interact. energy: -0.143 local terms energy: -150.526998 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -0.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -238.806083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.806083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.806083 (E_RNA) where: Base-Base interactions energy: -79.278 where: short stacking energy: -79.193 Base-Backbone interact. energy: -0.985 local terms energy: -158.542579 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: 8.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -905.195054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.195054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.195054 (E_RNA) where: Base-Base interactions energy: -619.203 where: short stacking energy: -242.716 Base-Backbone interact. energy: -1.570 local terms energy: -284.421774 where: bonds (distance) C4'-P energy: -55.869 bonds (distance) P-C4' energy: -60.636 flat angles C4'-P-C4' energy: -61.044 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -65.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -891.311441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.311441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.311441 (E_RNA) where: Base-Base interactions energy: -599.047 where: short stacking energy: -266.162 Base-Backbone interact. energy: -1.381 local terms energy: -290.883275 where: bonds (distance) C4'-P energy: -54.465 bonds (distance) P-C4' energy: -57.044 flat angles C4'-P-C4' energy: -67.547 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -73.078 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: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -816.280365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.280365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.280365 (E_RNA) where: Base-Base interactions energy: -542.723 where: short stacking energy: -261.634 Base-Backbone interact. energy: -0.481 local terms energy: -273.075752 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -58.222 flat angles C4'-P-C4' energy: -60.045 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -71.509 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: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -748.675682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.675682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.675682 (E_RNA) where: Base-Base interactions energy: -493.002 where: short stacking energy: -218.242 Base-Backbone interact. energy: -0.908 local terms energy: -254.766389 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -53.250 flat angles C4'-P-C4' energy: -56.398 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -63.788 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: 192 Temperature: 1.100000 Total energy: -752.018218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.018218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.018218 (E_RNA) where: Base-Base interactions energy: -486.974 where: short stacking energy: -224.124 Base-Backbone interact. energy: 0.463 local terms energy: -265.507464 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -60.770 flat angles C4'-P-C4' energy: -53.274 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -73.014 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: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -612.450061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.450061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.450061 (E_RNA) where: Base-Base interactions energy: -370.981 where: short stacking energy: -194.749 Base-Backbone interact. energy: -1.354 local terms energy: -240.114951 where: bonds (distance) C4'-P energy: -54.557 bonds (distance) P-C4' energy: -56.046 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -30.871 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: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -540.448081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.448081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.448081 (E_RNA) where: Base-Base interactions energy: -360.477 where: short stacking energy: -169.635 Base-Backbone interact. energy: -0.366 local terms energy: -179.604764 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -48.723 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -24.458 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: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -469.378926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.378926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.378926 (E_RNA) where: Base-Base interactions energy: -289.884 where: short stacking energy: -119.011 Base-Backbone interact. energy: -1.535 local terms energy: -177.959063 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -18.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -239.946925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.946925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.946925 (E_RNA) where: Base-Base interactions energy: -70.336 where: short stacking energy: -63.087 Base-Backbone interact. energy: -1.800 local terms energy: -167.810674 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -3.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -270.308180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.308180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.308180 (E_RNA) where: Base-Base interactions energy: -113.611 where: short stacking energy: -98.775 Base-Backbone interact. energy: 5.172 local terms energy: -161.869276 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -3.598 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: 193 Temperature: 0.900000 Total energy: -899.779502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.779502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.779502 (E_RNA) where: Base-Base interactions energy: -606.871 where: short stacking energy: -262.164 Base-Backbone interact. energy: -2.533 local terms energy: -290.375985 where: bonds (distance) C4'-P energy: -52.144 bonds (distance) P-C4' energy: -67.158 flat angles C4'-P-C4' energy: -58.987 flat angles P-C4'-P energy: -40.703 tors. eta vs tors. theta energy: -71.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -874.769096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.769096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.769096 (E_RNA) where: Base-Base interactions energy: -585.074 where: short stacking energy: -249.932 Base-Backbone interact. energy: -1.274 local terms energy: -288.421344 where: bonds (distance) C4'-P energy: -59.237 bonds (distance) P-C4' energy: -52.267 flat angles C4'-P-C4' energy: -63.909 flat angles P-C4'-P energy: -40.299 tors. eta vs tors. theta energy: -72.709 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: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -822.004523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.004523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.004523 (E_RNA) where: Base-Base interactions energy: -519.212 where: short stacking energy: -236.707 Base-Backbone interact. energy: -0.129 local terms energy: -302.663590 where: bonds (distance) C4'-P energy: -58.822 bonds (distance) P-C4' energy: -58.311 flat angles C4'-P-C4' energy: -65.291 flat angles P-C4'-P energy: -45.658 tors. eta vs tors. theta energy: -74.582 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: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -758.733189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.733189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.733189 (E_RNA) where: Base-Base interactions energy: -508.785 where: short stacking energy: -240.151 Base-Backbone interact. energy: -1.523 local terms energy: -248.425108 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -54.523 flat angles C4'-P-C4' energy: -59.485 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -58.768 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: 193 Temperature: 1.100000 Total energy: -747.883068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.883068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.883068 (E_RNA) where: Base-Base interactions energy: -499.913 where: short stacking energy: -227.514 Base-Backbone interact. energy: 1.288 local terms energy: -249.257744 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -54.818 flat angles P-C4'-P energy: -38.683 tors. eta vs tors. theta energy: -64.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -561.142826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.142826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.142826 (E_RNA) where: Base-Base interactions energy: -345.558 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.773 local terms energy: -214.811805 where: bonds (distance) C4'-P energy: -56.407 bonds (distance) P-C4' energy: -54.330 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -35.903 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: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -573.581288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.581288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.581288 (E_RNA) where: Base-Base interactions energy: -346.502 where: short stacking energy: -172.729 Base-Backbone interact. energy: -0.220 local terms energy: -226.858659 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -50.200 flat angles P-C4'-P energy: -39.030 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: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -438.472911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.472911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.472911 (E_RNA) where: Base-Base interactions energy: -241.101 where: short stacking energy: -136.958 Base-Backbone interact. energy: 2.319 local terms energy: -199.690055 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -57.798 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -24.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -313.894031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.894031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.894031 (E_RNA) where: Base-Base interactions energy: -151.855 where: short stacking energy: -73.597 Base-Backbone interact. energy: -2.071 local terms energy: -159.968323 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: 9.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -240.451684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.451684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.451684 (E_RNA) where: Base-Base interactions energy: -89.347 where: short stacking energy: -68.229 Base-Backbone interact. energy: 0.951 local terms energy: -152.055438 where: bonds (distance) C4'-P energy: -48.939 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: 2.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -900.786174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.786174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.786174 (E_RNA) where: Base-Base interactions energy: -614.405 where: short stacking energy: -252.181 Base-Backbone interact. energy: -2.516 local terms energy: -283.865620 where: bonds (distance) C4'-P energy: -58.710 bonds (distance) P-C4' energy: -56.150 flat angles C4'-P-C4' energy: -59.684 flat angles P-C4'-P energy: -39.394 tors. eta vs tors. theta energy: -69.927 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: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -873.661995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.661995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.661995 (E_RNA) where: Base-Base interactions energy: -588.098 where: short stacking energy: -256.337 Base-Backbone interact. energy: -0.807 local terms energy: -284.756944 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -56.135 flat angles C4'-P-C4' energy: -65.805 flat angles P-C4'-P energy: -42.123 tors. eta vs tors. theta energy: -74.338 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: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -840.342283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.342283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.342283 (E_RNA) where: Base-Base interactions energy: -557.781 where: short stacking energy: -269.597 Base-Backbone interact. energy: -0.979 local terms energy: -281.581660 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -57.506 flat angles C4'-P-C4' energy: -61.532 flat angles P-C4'-P energy: -38.918 tors. eta vs tors. theta energy: -75.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -809.371140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.371140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.371140 (E_RNA) where: Base-Base interactions energy: -550.124 where: short stacking energy: -235.242 Base-Backbone interact. energy: -0.554 local terms energy: -258.692980 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -54.066 flat angles P-C4'-P energy: -40.279 tors. eta vs tors. theta energy: -65.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -715.539151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.539151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.539151 (E_RNA) where: Base-Base interactions energy: -462.592 where: short stacking energy: -199.641 Base-Backbone interact. energy: -0.948 local terms energy: -251.999098 where: bonds (distance) C4'-P energy: -53.391 bonds (distance) P-C4' energy: -53.201 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -60.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -589.902271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.902271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.902271 (E_RNA) where: Base-Base interactions energy: -358.406 where: short stacking energy: -182.621 Base-Backbone interact. energy: 0.719 local terms energy: -232.215095 where: bonds (distance) C4'-P energy: -57.251 bonds (distance) P-C4' energy: -57.671 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -510.552435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.552435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.552435 (E_RNA) where: Base-Base interactions energy: -303.320 where: short stacking energy: -157.614 Base-Backbone interact. energy: -1.716 local terms energy: -205.516522 where: bonds (distance) C4'-P energy: -56.577 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -32.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -513.162234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.162234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.162234 (E_RNA) where: Base-Base interactions energy: -320.687 where: short stacking energy: -147.430 Base-Backbone interact. energy: 1.598 local terms energy: -194.072374 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -362.747902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.747902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.747902 (E_RNA) where: Base-Base interactions energy: -198.529 where: short stacking energy: -108.805 Base-Backbone interact. energy: -0.257 local terms energy: -163.962108 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -12.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -233.081584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.081584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.081584 (E_RNA) where: Base-Base interactions energy: -64.903 where: short stacking energy: -54.746 Base-Backbone interact. energy: -0.984 local terms energy: -167.195212 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -63.516 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: 15.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -908.330555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.330555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.330555 (E_RNA) where: Base-Base interactions energy: -618.374 where: short stacking energy: -256.940 Base-Backbone interact. energy: -2.981 local terms energy: -286.975176 where: bonds (distance) C4'-P energy: -56.329 bonds (distance) P-C4' energy: -57.404 flat angles C4'-P-C4' energy: -67.590 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -74.041 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: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -865.427702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.427702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.427702 (E_RNA) where: Base-Base interactions energy: -586.712 where: short stacking energy: -246.975 Base-Backbone interact. energy: -0.455 local terms energy: -278.261122 where: bonds (distance) C4'-P energy: -54.729 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -58.410 flat angles P-C4'-P energy: -43.097 tors. eta vs tors. theta energy: -71.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -825.405705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.405705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.405705 (E_RNA) where: Base-Base interactions energy: -541.142 where: short stacking energy: -252.564 Base-Backbone interact. energy: -0.795 local terms energy: -283.468852 where: bonds (distance) C4'-P energy: -54.396 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -58.236 flat angles P-C4'-P energy: -41.588 tors. eta vs tors. theta energy: -82.000 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: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -836.803240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.803240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.803240 (E_RNA) where: Base-Base interactions energy: -547.433 where: short stacking energy: -250.658 Base-Backbone interact. energy: 0.542 local terms energy: -289.911414 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -61.255 flat angles C4'-P-C4' energy: -62.205 flat angles P-C4'-P energy: -43.616 tors. eta vs tors. theta energy: -75.766 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: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -705.749110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.749110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.749110 (E_RNA) where: Base-Base interactions energy: -443.794 where: short stacking energy: -198.195 Base-Backbone interact. energy: -0.849 local terms energy: -261.105987 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -61.964 flat angles C4'-P-C4' energy: -66.915 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -53.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -584.999368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.999368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.999368 (E_RNA) where: Base-Base interactions energy: -366.082 where: short stacking energy: -176.879 Base-Backbone interact. energy: 0.386 local terms energy: -219.302445 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -44.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -541.267449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.267449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.267449 (E_RNA) where: Base-Base interactions energy: -317.886 where: short stacking energy: -159.684 Base-Backbone interact. energy: -0.408 local terms energy: -222.974256 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -53.732 flat angles C4'-P-C4' energy: -57.291 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -48.246 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: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -487.822192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.822192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.822192 (E_RNA) where: Base-Base interactions energy: -299.918 where: short stacking energy: -155.110 Base-Backbone interact. energy: -0.442 local terms energy: -187.462881 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -28.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -401.327484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.327484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.327484 (E_RNA) where: Base-Base interactions energy: -216.513 where: short stacking energy: -113.865 Base-Backbone interact. energy: -1.873 local terms energy: -182.942042 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -55.882 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -17.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -250.617095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.617095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.617095 (E_RNA) where: Base-Base interactions energy: -94.639 where: short stacking energy: -79.765 Base-Backbone interact. energy: -1.353 local terms energy: -154.624875 where: bonds (distance) C4'-P energy: -49.051 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -41.765 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: 0.436 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: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -912.369723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.369723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.369723 (E_RNA) where: Base-Base interactions energy: -631.477 where: short stacking energy: -277.342 Base-Backbone interact. energy: -3.796 local terms energy: -277.096136 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -57.252 flat angles C4'-P-C4' energy: -60.130 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -74.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -888.877223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.877223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.877223 (E_RNA) where: Base-Base interactions energy: -612.132 where: short stacking energy: -253.573 Base-Backbone interact. energy: -1.825 local terms energy: -274.920798 where: bonds (distance) C4'-P energy: -55.525 bonds (distance) P-C4' energy: -53.541 flat angles C4'-P-C4' energy: -54.102 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -73.175 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: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -820.161974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.161974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.161974 (E_RNA) where: Base-Base interactions energy: -535.277 where: short stacking energy: -242.663 Base-Backbone interact. energy: 0.706 local terms energy: -285.590733 where: bonds (distance) C4'-P energy: -60.245 bonds (distance) P-C4' energy: -51.356 flat angles C4'-P-C4' energy: -54.582 flat angles P-C4'-P energy: -43.591 tors. eta vs tors. theta energy: -75.817 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: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -816.962285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.962285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.962285 (E_RNA) where: Base-Base interactions energy: -548.748 where: short stacking energy: -258.887 Base-Backbone interact. energy: -1.082 local terms energy: -267.132237 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -55.119 flat angles C4'-P-C4' energy: -58.152 flat angles P-C4'-P energy: -40.949 tors. eta vs tors. theta energy: -64.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -705.624170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.624170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.624170 (E_RNA) where: Base-Base interactions energy: -455.391 where: short stacking energy: -206.113 Base-Backbone interact. energy: 0.010 local terms energy: -250.243397 where: bonds (distance) C4'-P energy: -54.310 bonds (distance) P-C4' energy: -52.779 flat angles C4'-P-C4' energy: -56.910 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -56.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -586.449932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.449932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.449932 (E_RNA) where: Base-Base interactions energy: -383.176 where: short stacking energy: -190.044 Base-Backbone interact. energy: 1.692 local terms energy: -204.966002 where: bonds (distance) C4'-P energy: -55.646 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -43.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -519.010618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.010618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.010618 (E_RNA) where: Base-Base interactions energy: -299.557 where: short stacking energy: -158.523 Base-Backbone interact. energy: -0.938 local terms energy: -218.515764 where: bonds (distance) C4'-P energy: -52.358 bonds (distance) P-C4' energy: -55.426 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -32.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -487.109103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.109103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.109103 (E_RNA) where: Base-Base interactions energy: -315.849 where: short stacking energy: -144.004 Base-Backbone interact. energy: 1.819 local terms energy: -173.079280 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -21.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -394.239944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.239944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.239944 (E_RNA) where: Base-Base interactions energy: -224.080 where: short stacking energy: -121.262 Base-Backbone interact. energy: -1.420 local terms energy: -168.739477 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -8.512 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: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -243.860442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.860442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.860442 (E_RNA) where: Base-Base interactions energy: -87.777 where: short stacking energy: -73.949 Base-Backbone interact. energy: -1.373 local terms energy: -154.709831 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -0.451 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: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -909.890798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.890798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.890798 (E_RNA) where: Base-Base interactions energy: -615.950 where: short stacking energy: -260.455 Base-Backbone interact. energy: -0.571 local terms energy: -293.369207 where: bonds (distance) C4'-P energy: -56.682 bonds (distance) P-C4' energy: -59.681 flat angles C4'-P-C4' energy: -67.553 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -73.585 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: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -879.298998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.298998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.298998 (E_RNA) where: Base-Base interactions energy: -597.694 where: short stacking energy: -253.741 Base-Backbone interact. energy: -0.026 local terms energy: -281.578580 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -57.746 flat angles P-C4'-P energy: -47.177 tors. eta vs tors. theta energy: -74.732 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: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -855.373143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.373143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.373143 (E_RNA) where: Base-Base interactions energy: -583.565 where: short stacking energy: -250.637 Base-Backbone interact. energy: -0.619 local terms energy: -271.189714 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -47.179 flat angles C4'-P-C4' energy: -62.436 flat angles P-C4'-P energy: -37.958 tors. eta vs tors. theta energy: -79.667 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: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -774.392686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.392686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.392686 (E_RNA) where: Base-Base interactions energy: -484.507 where: short stacking energy: -242.066 Base-Backbone interact. energy: -1.834 local terms energy: -288.051577 where: bonds (distance) C4'-P energy: -54.062 bonds (distance) P-C4' energy: -55.937 flat angles C4'-P-C4' energy: -65.105 flat angles P-C4'-P energy: -39.658 tors. eta vs tors. theta energy: -73.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -724.604077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.604077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.604077 (E_RNA) where: Base-Base interactions energy: -474.075 where: short stacking energy: -210.153 Base-Backbone interact. energy: -1.328 local terms energy: -249.200917 where: bonds (distance) C4'-P energy: -52.696 bonds (distance) P-C4' energy: -54.027 flat angles C4'-P-C4' energy: -57.428 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -648.783613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.783613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.783613 (E_RNA) where: Base-Base interactions energy: -409.356 where: short stacking energy: -191.757 Base-Backbone interact. energy: -1.014 local terms energy: -238.413172 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -37.391 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: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -505.243159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.243159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.243159 (E_RNA) where: Base-Base interactions energy: -305.645 where: short stacking energy: -143.302 Base-Backbone interact. energy: -1.106 local terms energy: -198.492001 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -42.161 tors. eta vs tors. theta energy: -26.896 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: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -487.648574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.648574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.648574 (E_RNA) where: Base-Base interactions energy: -299.063 where: short stacking energy: -152.165 Base-Backbone interact. energy: -2.132 local terms energy: -186.453499 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -41.563 tors. eta vs tors. theta energy: -30.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -391.020453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.020453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.020453 (E_RNA) where: Base-Base interactions energy: -201.020 where: short stacking energy: -100.619 Base-Backbone interact. energy: -0.556 local terms energy: -189.443581 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -58.129 flat angles C4'-P-C4' energy: -47.050 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -13.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -240.282295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.282295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.282295 (E_RNA) where: Base-Base interactions energy: -84.971 where: short stacking energy: -66.049 Base-Backbone interact. energy: 5.542 local terms energy: -160.853050 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -52.117 flat angles C4'-P-C4' energy: -47.204 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: 10.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -898.412314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.412314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.412314 (E_RNA) where: Base-Base interactions energy: -616.534 where: short stacking energy: -240.720 Base-Backbone interact. energy: -3.987 local terms energy: -277.891437 where: bonds (distance) C4'-P energy: -57.706 bonds (distance) P-C4' energy: -58.297 flat angles C4'-P-C4' energy: -59.954 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -70.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -864.717336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.717336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.717336 (E_RNA) where: Base-Base interactions energy: -599.020 where: short stacking energy: -244.461 Base-Backbone interact. energy: -0.423 local terms energy: -265.274460 where: bonds (distance) C4'-P energy: -57.381 bonds (distance) P-C4' energy: -52.903 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -42.610 tors. eta vs tors. theta energy: -58.211 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: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -853.970346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.970346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.970346 (E_RNA) where: Base-Base interactions energy: -567.210 where: short stacking energy: -250.119 Base-Backbone interact. energy: -0.837 local terms energy: -285.922906 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -58.659 flat angles C4'-P-C4' energy: -58.017 flat angles P-C4'-P energy: -40.569 tors. eta vs tors. theta energy: -79.854 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: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -797.002872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.002872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.002872 (E_RNA) where: Base-Base interactions energy: -540.761 where: short stacking energy: -263.750 Base-Backbone interact. energy: -3.184 local terms energy: -253.057843 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -54.712 flat angles C4'-P-C4' energy: -49.615 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -69.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -781.440691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.440691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.440691 (E_RNA) where: Base-Base interactions energy: -518.402 where: short stacking energy: -248.565 Base-Backbone interact. energy: -0.855 local terms energy: -262.183731 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -55.710 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -74.033 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: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -645.866924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.866924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.866924 (E_RNA) where: Base-Base interactions energy: -436.517 where: short stacking energy: -177.361 Base-Backbone interact. energy: 2.488 local terms energy: -211.838128 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -523.296494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.296494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.296494 (E_RNA) where: Base-Base interactions energy: -299.351 where: short stacking energy: -158.967 Base-Backbone interact. energy: 0.330 local terms energy: -224.275120 where: bonds (distance) C4'-P energy: -58.608 bonds (distance) P-C4' energy: -51.273 flat angles C4'-P-C4' energy: -46.637 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -30.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -491.303884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.303884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.303884 (E_RNA) where: Base-Base interactions energy: -297.332 where: short stacking energy: -138.327 Base-Backbone interact. energy: -0.381 local terms energy: -193.590252 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -59.501 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -29.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -411.968771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.968771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.968771 (E_RNA) where: Base-Base interactions energy: -243.062 where: short stacking energy: -133.875 Base-Backbone interact. energy: -1.253 local terms energy: -167.653895 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -41.540 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -15.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -221.530290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.530290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.530290 (E_RNA) where: Base-Base interactions energy: -78.227 where: short stacking energy: -64.975 Base-Backbone interact. energy: -0.491 local terms energy: -142.812079 where: bonds (distance) C4'-P energy: -48.185 bonds (distance) P-C4' energy: -50.656 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: 15.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -909.170636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.170636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.170636 (E_RNA) where: Base-Base interactions energy: -635.726 where: short stacking energy: -269.749 Base-Backbone interact. energy: 0.016 local terms energy: -273.460158 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -66.327 flat angles P-C4'-P energy: -46.045 tors. eta vs tors. theta energy: -68.417 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: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -882.850017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.850017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.850017 (E_RNA) where: Base-Base interactions energy: -581.557 where: short stacking energy: -261.916 Base-Backbone interact. energy: -1.768 local terms energy: -299.525589 where: bonds (distance) C4'-P energy: -55.484 bonds (distance) P-C4' energy: -53.391 flat angles C4'-P-C4' energy: -65.382 flat angles P-C4'-P energy: -46.391 tors. eta vs tors. theta energy: -78.878 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: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -867.298301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.298301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.298301 (E_RNA) where: Base-Base interactions energy: -600.376 where: short stacking energy: -248.111 Base-Backbone interact. energy: -0.792 local terms energy: -266.130900 where: bonds (distance) C4'-P energy: -56.512 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -56.837 flat angles P-C4'-P energy: -40.306 tors. eta vs tors. theta energy: -68.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -782.758061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.758061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.758061 (E_RNA) where: Base-Base interactions energy: -529.391 where: short stacking energy: -239.948 Base-Backbone interact. energy: -0.185 local terms energy: -253.182833 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -61.969 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -68.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -763.068832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.068832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.068832 (E_RNA) where: Base-Base interactions energy: -501.090 where: short stacking energy: -229.804 Base-Backbone interact. energy: -2.722 local terms energy: -259.256750 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -47.433 flat angles C4'-P-C4' energy: -57.736 flat angles P-C4'-P energy: -39.317 tors. eta vs tors. theta energy: -68.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -580.144639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.144639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.144639 (E_RNA) where: Base-Base interactions energy: -356.751 where: short stacking energy: -176.527 Base-Backbone interact. energy: -0.340 local terms energy: -223.053416 where: bonds (distance) C4'-P energy: -53.589 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -50.353 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -478.285126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.285126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.285126 (E_RNA) where: Base-Base interactions energy: -262.612 where: short stacking energy: -128.000 Base-Backbone interact. energy: -1.127 local terms energy: -214.545756 where: bonds (distance) C4'-P energy: -54.887 bonds (distance) P-C4' energy: -52.923 flat angles C4'-P-C4' energy: -52.435 flat angles P-C4'-P energy: -39.743 tors. eta vs tors. theta energy: -14.558 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: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -465.154008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.154008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.154008 (E_RNA) where: Base-Base interactions energy: -267.049 where: short stacking energy: -136.675 Base-Backbone interact. energy: -1.270 local terms energy: -196.834323 where: bonds (distance) C4'-P energy: -48.754 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -17.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -420.506743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.506743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.506743 (E_RNA) where: Base-Base interactions energy: -216.042 where: short stacking energy: -141.894 Base-Backbone interact. energy: -0.851 local terms energy: -203.614560 where: bonds (distance) C4'-P energy: -52.181 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -24.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -238.010474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.010474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.010474 (E_RNA) where: Base-Base interactions energy: -95.394 where: short stacking energy: -71.360 Base-Backbone interact. energy: -1.076 local terms energy: -141.539878 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: 0.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -935.345883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.345883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.345883 (E_RNA) where: Base-Base interactions energy: -635.472 where: short stacking energy: -275.962 Base-Backbone interact. energy: -1.140 local terms energy: -298.733803 where: bonds (distance) C4'-P energy: -61.184 bonds (distance) P-C4' energy: -54.960 flat angles C4'-P-C4' energy: -55.382 flat angles P-C4'-P energy: -42.084 tors. eta vs tors. theta energy: -85.123 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: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -878.219352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.219352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.219352 (E_RNA) where: Base-Base interactions energy: -591.193 where: short stacking energy: -244.796 Base-Backbone interact. energy: -3.570 local terms energy: -283.456142 where: bonds (distance) C4'-P energy: -58.988 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -59.935 flat angles P-C4'-P energy: -47.075 tors. eta vs tors. theta energy: -67.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -855.996188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.996188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.996188 (E_RNA) where: Base-Base interactions energy: -577.350 where: short stacking energy: -258.289 Base-Backbone interact. energy: -0.872 local terms energy: -277.773925 where: bonds (distance) C4'-P energy: -55.108 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -61.436 flat angles P-C4'-P energy: -38.629 tors. eta vs tors. theta energy: -69.594 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: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -793.197611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.197611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.197611 (E_RNA) where: Base-Base interactions energy: -508.019 where: short stacking energy: -242.658 Base-Backbone interact. energy: -1.317 local terms energy: -283.861520 where: bonds (distance) C4'-P energy: -60.586 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -54.751 flat angles P-C4'-P energy: -44.130 tors. eta vs tors. theta energy: -73.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -735.043263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.043263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.043263 (E_RNA) where: Base-Base interactions energy: -486.183 where: short stacking energy: -226.888 Base-Backbone interact. energy: 1.270 local terms energy: -250.130898 where: bonds (distance) C4'-P energy: -54.564 bonds (distance) P-C4' energy: -52.567 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -62.973 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: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -597.850714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.850714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.850714 (E_RNA) where: Base-Base interactions energy: -379.138 where: short stacking energy: -166.528 Base-Backbone interact. energy: 0.453 local terms energy: -219.165284 where: bonds (distance) C4'-P energy: -51.428 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -492.871949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.871949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.871949 (E_RNA) where: Base-Base interactions energy: -299.087 where: short stacking energy: -141.576 Base-Backbone interact. energy: 1.518 local terms energy: -195.302927 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -54.988 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -24.309 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: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -433.680305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.680305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.680305 (E_RNA) where: Base-Base interactions energy: -254.240 where: short stacking energy: -123.840 Base-Backbone interact. energy: -2.721 local terms energy: -176.719036 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -14.439 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: 200 Temperature: 1.300000 Total energy: -408.222730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.222730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.222730 (E_RNA) where: Base-Base interactions energy: -220.986 where: short stacking energy: -117.202 Base-Backbone interact. energy: 0.263 local terms energy: -187.499434 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -56.238 flat angles C4'-P-C4' energy: -55.892 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -16.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -215.683724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.683724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.683724 (E_RNA) where: Base-Base interactions energy: -56.400 where: short stacking energy: -55.399 Base-Backbone interact. energy: -0.010 local terms energy: -159.273712 where: bonds (distance) C4'-P energy: -59.436 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: 11.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -923.124297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.124297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.124297 (E_RNA) where: Base-Base interactions energy: -626.949 where: short stacking energy: -271.011 Base-Backbone interact. energy: 1.097 local terms energy: -297.272933 where: bonds (distance) C4'-P energy: -58.102 bonds (distance) P-C4' energy: -62.565 flat angles C4'-P-C4' energy: -57.466 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -85.052 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: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -885.689552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.689552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.689552 (E_RNA) where: Base-Base interactions energy: -604.311 where: short stacking energy: -261.637 Base-Backbone interact. energy: -2.784 local terms energy: -278.594480 where: bonds (distance) C4'-P energy: -59.978 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -64.391 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -73.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -860.710286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.710286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.710286 (E_RNA) where: Base-Base interactions energy: -584.107 where: short stacking energy: -258.565 Base-Backbone interact. energy: -0.494 local terms energy: -276.110116 where: bonds (distance) C4'-P energy: -53.626 bonds (distance) P-C4' energy: -56.934 flat angles C4'-P-C4' energy: -57.097 flat angles P-C4'-P energy: -40.422 tors. eta vs tors. theta energy: -68.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -814.781036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.781036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.781036 (E_RNA) where: Base-Base interactions energy: -530.272 where: short stacking energy: -254.216 Base-Backbone interact. energy: -1.534 local terms energy: -282.974830 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -59.933 flat angles P-C4'-P energy: -40.004 tors. eta vs tors. theta energy: -78.615 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: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -757.602007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.602007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.602007 (E_RNA) where: Base-Base interactions energy: -500.672 where: short stacking energy: -220.408 Base-Backbone interact. energy: 0.439 local terms energy: -257.369498 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -61.264 flat angles C4'-P-C4' energy: -55.983 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -58.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -643.085133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.085133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.085133 (E_RNA) where: Base-Base interactions energy: -408.301 where: short stacking energy: -190.423 Base-Backbone interact. energy: -1.617 local terms energy: -233.167663 where: bonds (distance) C4'-P energy: -50.649 bonds (distance) P-C4' energy: -49.050 flat angles C4'-P-C4' energy: -59.241 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -497.878593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.878593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.878593 (E_RNA) where: Base-Base interactions energy: -314.549 where: short stacking energy: -139.112 Base-Backbone interact. energy: 3.359 local terms energy: -186.688997 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -19.504 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: 201 Temperature: 1.250000 Total energy: -428.992661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.992661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.992661 (E_RNA) where: Base-Base interactions energy: -247.463 where: short stacking energy: -151.957 Base-Backbone interact. energy: -0.504 local terms energy: -181.026078 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -22.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -401.685012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.685012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.685012 (E_RNA) where: Base-Base interactions energy: -231.470 where: short stacking energy: -108.570 Base-Backbone interact. energy: -0.938 local terms energy: -169.277471 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -51.887 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -9.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -236.973631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.973631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.973631 (E_RNA) where: Base-Base interactions energy: -96.559 where: short stacking energy: -83.195 Base-Backbone interact. energy: -2.226 local terms energy: -138.189247 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -57.017 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: 3.951 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: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -929.513578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.513578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.513578 (E_RNA) where: Base-Base interactions energy: -626.892 where: short stacking energy: -290.125 Base-Backbone interact. energy: -1.750 local terms energy: -300.871750 where: bonds (distance) C4'-P energy: -58.665 bonds (distance) P-C4' energy: -59.873 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -40.681 tors. eta vs tors. theta energy: -87.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -877.810257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.810257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.810257 (E_RNA) where: Base-Base interactions energy: -606.572 where: short stacking energy: -245.007 Base-Backbone interact. energy: -3.792 local terms energy: -267.446156 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -65.363 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -68.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -846.242855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.242855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.242855 (E_RNA) where: Base-Base interactions energy: -583.994 where: short stacking energy: -246.427 Base-Backbone interact. energy: -1.359 local terms energy: -260.889611 where: bonds (distance) C4'-P energy: -49.170 bonds (distance) P-C4' energy: -54.052 flat angles C4'-P-C4' energy: -55.091 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -69.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -805.601931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.601931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.601931 (E_RNA) where: Base-Base interactions energy: -524.691 where: short stacking energy: -267.305 Base-Backbone interact. energy: -0.840 local terms energy: -280.070632 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -55.052 flat angles C4'-P-C4' energy: -58.954 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -80.727 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: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -736.259021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.259021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.259021 (E_RNA) where: Base-Base interactions energy: -488.767 where: short stacking energy: -211.595 Base-Backbone interact. energy: -1.781 local terms energy: -245.711006 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -55.606 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -63.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -663.707749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.707749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.707749 (E_RNA) where: Base-Base interactions energy: -434.450 where: short stacking energy: -204.057 Base-Backbone interact. energy: -2.474 local terms energy: -226.784173 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -50.198 flat angles P-C4'-P energy: -43.131 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -575.213667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.213667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.213667 (E_RNA) where: Base-Base interactions energy: -355.704 where: short stacking energy: -186.600 Base-Backbone interact. energy: -1.026 local terms energy: -218.483349 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -39.101 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: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -435.917367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.917367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.917367 (E_RNA) where: Base-Base interactions energy: -240.020 where: short stacking energy: -132.878 Base-Backbone interact. energy: -0.884 local terms energy: -195.013427 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -55.177 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -417.280989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.280989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.280989 (E_RNA) where: Base-Base interactions energy: -234.695 where: short stacking energy: -120.164 Base-Backbone interact. energy: 2.687 local terms energy: -185.272931 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -21.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -236.387205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.387205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.387205 (E_RNA) where: Base-Base interactions energy: -91.085 where: short stacking energy: -48.654 Base-Backbone interact. energy: 1.623 local terms energy: -146.925713 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -51.113 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -40.499 tors. eta vs tors. theta energy: 21.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -904.091425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.091425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.091425 (E_RNA) where: Base-Base interactions energy: -591.845 where: short stacking energy: -261.307 Base-Backbone interact. energy: -0.662 local terms energy: -311.585126 where: bonds (distance) C4'-P energy: -63.839 bonds (distance) P-C4' energy: -58.213 flat angles C4'-P-C4' energy: -63.894 flat angles P-C4'-P energy: -42.589 tors. eta vs tors. theta energy: -83.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -866.415980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.415980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.415980 (E_RNA) where: Base-Base interactions energy: -607.208 where: short stacking energy: -257.460 Base-Backbone interact. energy: -2.955 local terms energy: -256.253399 where: bonds (distance) C4'-P energy: -49.149 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -55.786 flat angles P-C4'-P energy: -38.301 tors. eta vs tors. theta energy: -65.540 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: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -837.376460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.376460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.376460 (E_RNA) where: Base-Base interactions energy: -581.250 where: short stacking energy: -242.578 Base-Backbone interact. energy: 0.298 local terms energy: -256.424893 where: bonds (distance) C4'-P energy: -53.068 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -54.327 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -64.619 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: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -764.616656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.616656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.616656 (E_RNA) where: Base-Base interactions energy: -504.526 where: short stacking energy: -241.419 Base-Backbone interact. energy: -1.670 local terms energy: -258.420956 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -61.995 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -68.996 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: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -721.936537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.936537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.936537 (E_RNA) where: Base-Base interactions energy: -474.816 where: short stacking energy: -195.509 Base-Backbone interact. energy: -1.620 local terms energy: -245.500421 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -61.520 flat angles C4'-P-C4' energy: -49.691 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -56.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -652.248473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.248473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.248473 (E_RNA) where: Base-Base interactions energy: -418.091 where: short stacking energy: -185.109 Base-Backbone interact. energy: -1.886 local terms energy: -232.271515 where: bonds (distance) C4'-P energy: -51.025 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -52.262 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -47.951 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: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -578.842967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.842967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.842967 (E_RNA) where: Base-Base interactions energy: -352.155 where: short stacking energy: -181.114 Base-Backbone interact. energy: -0.239 local terms energy: -226.448289 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -57.724 flat angles C4'-P-C4' energy: -54.306 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -421.090939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.090939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.090939 (E_RNA) where: Base-Base interactions energy: -238.866 where: short stacking energy: -133.493 Base-Backbone interact. energy: 1.352 local terms energy: -183.576638 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -50.250 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -16.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -397.336771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.336771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.336771 (E_RNA) where: Base-Base interactions energy: -205.377 where: short stacking energy: -111.469 Base-Backbone interact. energy: 0.679 local terms energy: -192.639218 where: bonds (distance) C4'-P energy: -50.302 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -11.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -296.423945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.423945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.423945 (E_RNA) where: Base-Base interactions energy: -123.689 where: short stacking energy: -91.679 Base-Backbone interact. energy: 0.159 local terms energy: -172.894281 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -5.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -906.502826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.502826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.502826 (E_RNA) where: Base-Base interactions energy: -630.673 where: short stacking energy: -278.147 Base-Backbone interact. energy: 2.274 local terms energy: -278.103917 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -57.982 flat angles P-C4'-P energy: -43.093 tors. eta vs tors. theta energy: -81.386 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: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -898.009234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.009234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.009234 (E_RNA) where: Base-Base interactions energy: -622.062 where: short stacking energy: -247.030 Base-Backbone interact. energy: -2.222 local terms energy: -273.724983 where: bonds (distance) C4'-P energy: -58.372 bonds (distance) P-C4' energy: -55.275 flat angles C4'-P-C4' energy: -62.209 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -66.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -773.878420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.878420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.878420 (E_RNA) where: Base-Base interactions energy: -506.147 where: short stacking energy: -242.800 Base-Backbone interact. energy: -0.667 local terms energy: -267.064144 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -53.985 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -78.509 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: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -815.725899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.725899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.725899 (E_RNA) where: Base-Base interactions energy: -554.852 where: short stacking energy: -239.129 Base-Backbone interact. energy: -0.128 local terms energy: -260.745714 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -58.188 flat angles C4'-P-C4' energy: -59.041 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -65.555 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: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -716.724976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.724976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.724976 (E_RNA) where: Base-Base interactions energy: -468.659 where: short stacking energy: -206.650 Base-Backbone interact. energy: -0.613 local terms energy: -247.452792 where: bonds (distance) C4'-P energy: -60.120 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -51.555 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -626.822099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.822099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.822099 (E_RNA) where: Base-Base interactions energy: -423.138 where: short stacking energy: -164.708 Base-Backbone interact. energy: 0.257 local terms energy: -203.940905 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -584.047994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.047994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.047994 (E_RNA) where: Base-Base interactions energy: -380.553 where: short stacking energy: -180.221 Base-Backbone interact. energy: -1.430 local terms energy: -202.064685 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -393.046752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.046752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.046752 (E_RNA) where: Base-Base interactions energy: -211.991 where: short stacking energy: -117.505 Base-Backbone interact. energy: -0.770 local terms energy: -180.286260 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -52.724 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -10.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -378.654016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.654016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.654016 (E_RNA) where: Base-Base interactions energy: -205.178 where: short stacking energy: -107.303 Base-Backbone interact. energy: -0.742 local terms energy: -172.733977 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -61.084 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -11.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -276.832938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.832938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.832938 (E_RNA) where: Base-Base interactions energy: -128.171 where: short stacking energy: -83.280 Base-Backbone interact. energy: -0.144 local terms energy: -148.517250 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -2.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -924.096464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.096464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.096464 (E_RNA) where: Base-Base interactions energy: -633.589 where: short stacking energy: -281.662 Base-Backbone interact. energy: -0.923 local terms energy: -289.584214 where: bonds (distance) C4'-P energy: -51.019 bonds (distance) P-C4' energy: -49.485 flat angles C4'-P-C4' energy: -62.267 flat angles P-C4'-P energy: -43.047 tors. eta vs tors. theta energy: -83.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -871.347442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.347442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.347442 (E_RNA) where: Base-Base interactions energy: -595.950 where: short stacking energy: -245.179 Base-Backbone interact. energy: -4.822 local terms energy: -270.575829 where: bonds (distance) C4'-P energy: -51.639 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -63.041 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -71.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -821.107090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.107090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.107090 (E_RNA) where: Base-Base interactions energy: -538.392 where: short stacking energy: -262.534 Base-Backbone interact. energy: -0.438 local terms energy: -282.276844 where: bonds (distance) C4'-P energy: -54.663 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -58.896 flat angles P-C4'-P energy: -39.706 tors. eta vs tors. theta energy: -75.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -830.335564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.335564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.335564 (E_RNA) where: Base-Base interactions energy: -584.361 where: short stacking energy: -265.533 Base-Backbone interact. energy: -1.829 local terms energy: -244.145822 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -75.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -712.563115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.563115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.563115 (E_RNA) where: Base-Base interactions energy: -457.764 where: short stacking energy: -217.755 Base-Backbone interact. energy: 0.173 local terms energy: -254.972791 where: bonds (distance) C4'-P energy: -52.695 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -60.534 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -61.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -630.490574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.490574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.490574 (E_RNA) where: Base-Base interactions energy: -406.720 where: short stacking energy: -186.692 Base-Backbone interact. energy: 0.564 local terms energy: -224.335254 where: bonds (distance) C4'-P energy: -51.283 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -46.571 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: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -601.069361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.069361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.069361 (E_RNA) where: Base-Base interactions energy: -367.227 where: short stacking energy: -173.063 Base-Backbone interact. energy: -2.305 local terms energy: -231.538054 where: bonds (distance) C4'-P energy: -49.303 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -57.731 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -44.451 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: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -406.968385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.968385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.968385 (E_RNA) where: Base-Base interactions energy: -232.087 where: short stacking energy: -140.169 Base-Backbone interact. energy: 1.061 local terms energy: -175.942054 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -46.958 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -31.974 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: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -404.862128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.862128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.862128 (E_RNA) where: Base-Base interactions energy: -239.254 where: short stacking energy: -117.761 Base-Backbone interact. energy: 0.679 local terms energy: -166.287157 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -7.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -262.623849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.623849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.623849 (E_RNA) where: Base-Base interactions energy: -94.439 where: short stacking energy: -59.168 Base-Backbone interact. energy: 4.013 local terms energy: -172.197854 where: bonds (distance) C4'-P energy: -58.774 bonds (distance) P-C4' energy: -51.218 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: 14.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -911.980043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.980043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.980043 (E_RNA) where: Base-Base interactions energy: -628.523 where: short stacking energy: -252.009 Base-Backbone interact. energy: -0.578 local terms energy: -282.878392 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -61.159 flat angles C4'-P-C4' energy: -64.223 flat angles P-C4'-P energy: -41.148 tors. eta vs tors. theta energy: -69.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -867.955485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.955485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.955485 (E_RNA) where: Base-Base interactions energy: -607.201 where: short stacking energy: -241.961 Base-Backbone interact. energy: -2.208 local terms energy: -258.546360 where: bonds (distance) C4'-P energy: -52.846 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -56.201 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -62.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -815.089485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.089485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.089485 (E_RNA) where: Base-Base interactions energy: -532.839 where: short stacking energy: -258.158 Base-Backbone interact. energy: -0.435 local terms energy: -281.816071 where: bonds (distance) C4'-P energy: -53.229 bonds (distance) P-C4' energy: -53.871 flat angles C4'-P-C4' energy: -62.661 flat angles P-C4'-P energy: -37.432 tors. eta vs tors. theta energy: -74.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -815.283869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.283869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.283869 (E_RNA) where: Base-Base interactions energy: -565.466 where: short stacking energy: -229.422 Base-Backbone interact. energy: -1.471 local terms energy: -248.346971 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -48.936 flat angles P-C4'-P energy: -42.252 tors. eta vs tors. theta energy: -57.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -746.660164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.660164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.660164 (E_RNA) where: Base-Base interactions energy: -494.845 where: short stacking energy: -233.901 Base-Backbone interact. energy: -0.377 local terms energy: -251.438320 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -41.095 tors. eta vs tors. theta energy: -61.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -656.063599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.063599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.063599 (E_RNA) where: Base-Base interactions energy: -425.052 where: short stacking energy: -188.143 Base-Backbone interact. energy: -0.467 local terms energy: -230.544067 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -54.527 flat angles C4'-P-C4' energy: -56.678 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -616.208584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.208584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.208584 (E_RNA) where: Base-Base interactions energy: -401.084 where: short stacking energy: -177.332 Base-Backbone interact. energy: -1.593 local terms energy: -213.531000 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -400.440772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.440772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.440772 (E_RNA) where: Base-Base interactions energy: -225.930 where: short stacking energy: -135.211 Base-Backbone interact. energy: -0.587 local terms energy: -173.924376 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -11.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -434.971656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.971656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.971656 (E_RNA) where: Base-Base interactions energy: -248.746 where: short stacking energy: -133.161 Base-Backbone interact. energy: -0.720 local terms energy: -185.505148 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -52.178 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -24.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -297.188811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.188811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.188811 (E_RNA) where: Base-Base interactions energy: -121.762 where: short stacking energy: -70.935 Base-Backbone interact. energy: -1.094 local terms energy: -174.332491 where: bonds (distance) C4'-P energy: -49.589 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -3.461 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: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -931.005503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.005503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.005503 (E_RNA) where: Base-Base interactions energy: -642.869 where: short stacking energy: -285.285 Base-Backbone interact. energy: -1.733 local terms energy: -286.403465 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -54.624 flat angles C4'-P-C4' energy: -64.215 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -85.344 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: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -873.283774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.283774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.283774 (E_RNA) where: Base-Base interactions energy: -602.175 where: short stacking energy: -246.215 Base-Backbone interact. energy: -4.102 local terms energy: -267.006521 where: bonds (distance) C4'-P energy: -51.350 bonds (distance) P-C4' energy: -54.469 flat angles C4'-P-C4' energy: -59.415 flat angles P-C4'-P energy: -41.192 tors. eta vs tors. theta energy: -60.580 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: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -808.868002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.868002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.868002 (E_RNA) where: Base-Base interactions energy: -541.116 where: short stacking energy: -251.888 Base-Backbone interact. energy: 0.251 local terms energy: -268.003155 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -54.527 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -37.424 tors. eta vs tors. theta energy: -76.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -828.154881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.154881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.154881 (E_RNA) where: Base-Base interactions energy: -559.509 where: short stacking energy: -236.860 Base-Backbone interact. energy: -1.491 local terms energy: -267.154839 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -56.786 flat angles C4'-P-C4' energy: -53.182 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -69.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -706.845902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.845902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.845902 (E_RNA) where: Base-Base interactions energy: -472.309 where: short stacking energy: -208.285 Base-Backbone interact. energy: -0.684 local terms energy: -233.852743 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -50.813 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -58.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -621.639149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.639149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.639149 (E_RNA) where: Base-Base interactions energy: -390.331 where: short stacking energy: -184.082 Base-Backbone interact. energy: -1.838 local terms energy: -229.469558 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -50.206 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -611.864135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.864135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.864135 (E_RNA) where: Base-Base interactions energy: -385.344 where: short stacking energy: -165.578 Base-Backbone interact. energy: -4.776 local terms energy: -221.744540 where: bonds (distance) C4'-P energy: -54.979 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -41.798 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -501.921232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.921232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.921232 (E_RNA) where: Base-Base interactions energy: -300.644 where: short stacking energy: -162.565 Base-Backbone interact. energy: -0.611 local terms energy: -200.666642 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -53.762 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -23.688 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: 207 Temperature: 1.300000 Total energy: -358.584039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.584039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.584039 (E_RNA) where: Base-Base interactions energy: -186.016 where: short stacking energy: -102.247 Base-Backbone interact. energy: 1.074 local terms energy: -173.642349 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -17.336 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: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -317.803925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.803925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.803925 (E_RNA) where: Base-Base interactions energy: -149.827 where: short stacking energy: -84.844 Base-Backbone interact. energy: -0.373 local terms energy: -167.603587 where: bonds (distance) C4'-P energy: -46.890 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: 0.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -949.209155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.209155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.209155 (E_RNA) where: Base-Base interactions energy: -654.981 where: short stacking energy: -272.021 Base-Backbone interact. energy: -1.602 local terms energy: -292.625967 where: bonds (distance) C4'-P energy: -49.905 bonds (distance) P-C4' energy: -58.505 flat angles C4'-P-C4' energy: -57.830 flat angles P-C4'-P energy: -41.905 tors. eta vs tors. theta energy: -84.482 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: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -902.210465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.210465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.210465 (E_RNA) where: Base-Base interactions energy: -630.266 where: short stacking energy: -266.685 Base-Backbone interact. energy: -2.670 local terms energy: -269.273899 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -56.588 flat angles C4'-P-C4' energy: -60.236 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -66.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -857.940083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.940083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.940083 (E_RNA) where: Base-Base interactions energy: -593.993 where: short stacking energy: -253.032 Base-Backbone interact. energy: -2.607 local terms energy: -261.340029 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -54.189 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -67.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -792.151352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.151352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.151352 (E_RNA) where: Base-Base interactions energy: -518.183 where: short stacking energy: -247.202 Base-Backbone interact. energy: -0.143 local terms energy: -273.825069 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -62.147 flat angles P-C4'-P energy: -37.432 tors. eta vs tors. theta energy: -79.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -673.672888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.672888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.672888 (E_RNA) where: Base-Base interactions energy: -437.685 where: short stacking energy: -196.251 Base-Backbone interact. energy: -1.343 local terms energy: -234.644443 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -55.909 flat angles C4'-P-C4' energy: -55.053 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -597.112639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.112639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.112639 (E_RNA) where: Base-Base interactions energy: -384.302 where: short stacking energy: -197.278 Base-Backbone interact. energy: -0.792 local terms energy: -212.018175 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -51.799 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -618.155464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.155464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.155464 (E_RNA) where: Base-Base interactions energy: -383.716 where: short stacking energy: -177.131 Base-Backbone interact. energy: -0.263 local terms energy: -234.177118 where: bonds (distance) C4'-P energy: -54.360 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -54.334 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -500.273270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.273270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.273270 (E_RNA) where: Base-Base interactions energy: -293.858 where: short stacking energy: -151.737 Base-Backbone interact. energy: -1.694 local terms energy: -204.722109 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -60.001 flat angles C4'-P-C4' energy: -47.782 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -21.557 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: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -369.927018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.927018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.927018 (E_RNA) where: Base-Base interactions energy: -202.374 where: short stacking energy: -111.507 Base-Backbone interact. energy: -0.426 local terms energy: -167.127438 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -56.359 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -6.844 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: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -310.001039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.001039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.001039 (E_RNA) where: Base-Base interactions energy: -153.747 where: short stacking energy: -77.871 Base-Backbone interact. energy: -0.890 local terms energy: -155.364069 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -50.319 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -0.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -942.071276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.071276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.071276 (E_RNA) where: Base-Base interactions energy: -652.277 where: short stacking energy: -276.240 Base-Backbone interact. energy: 0.427 local terms energy: -290.220989 where: bonds (distance) C4'-P energy: -54.445 bonds (distance) P-C4' energy: -49.961 flat angles C4'-P-C4' energy: -60.414 flat angles P-C4'-P energy: -42.728 tors. eta vs tors. theta energy: -82.673 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: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -875.862557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.862557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.862557 (E_RNA) where: Base-Base interactions energy: -601.921 where: short stacking energy: -239.049 Base-Backbone interact. energy: -2.118 local terms energy: -271.823484 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -58.812 flat angles C4'-P-C4' energy: -63.589 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -62.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -843.720203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.720203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.720203 (E_RNA) where: Base-Base interactions energy: -582.168 where: short stacking energy: -257.876 Base-Backbone interact. energy: -2.328 local terms energy: -259.224181 where: bonds (distance) C4'-P energy: -36.409 bonds (distance) P-C4' energy: -55.307 flat angles C4'-P-C4' energy: -61.512 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -67.492 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: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -782.476323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.476323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.476323 (E_RNA) where: Base-Base interactions energy: -505.694 where: short stacking energy: -242.941 Base-Backbone interact. energy: -3.073 local terms energy: -273.709340 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -53.729 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -47.108 tors. eta vs tors. theta energy: -75.321 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: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -693.268423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.268423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.268423 (E_RNA) where: Base-Base interactions energy: -433.274 where: short stacking energy: -201.161 Base-Backbone interact. energy: -1.010 local terms energy: -258.984443 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -55.826 flat angles C4'-P-C4' energy: -64.337 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -58.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -648.409190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.409190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.409190 (E_RNA) where: Base-Base interactions energy: -436.135 where: short stacking energy: -203.377 Base-Backbone interact. energy: 2.199 local terms energy: -214.473866 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -51.940 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -41.543 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: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -581.077137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.077137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.077137 (E_RNA) where: Base-Base interactions energy: -355.108 where: short stacking energy: -169.843 Base-Backbone interact. energy: -0.430 local terms energy: -225.538471 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -51.917 flat angles C4'-P-C4' energy: -50.759 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -52.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -509.163602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.163602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.163602 (E_RNA) where: Base-Base interactions energy: -295.325 where: short stacking energy: -148.254 Base-Backbone interact. energy: -1.499 local terms energy: -212.339560 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -49.191 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -388.270154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.270154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.270154 (E_RNA) where: Base-Base interactions energy: -213.668 where: short stacking energy: -113.269 Base-Backbone interact. energy: -1.748 local terms energy: -172.854020 where: bonds (distance) C4'-P energy: -52.640 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -13.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -307.597458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.597458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.597458 (E_RNA) where: Base-Base interactions energy: -144.048 where: short stacking energy: -89.430 Base-Backbone interact. energy: 5.657 local terms energy: -169.207176 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -45.775 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -3.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -948.107870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.107870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.107870 (E_RNA) where: Base-Base interactions energy: -644.564 where: short stacking energy: -274.284 Base-Backbone interact. energy: -2.287 local terms energy: -301.256646 where: bonds (distance) C4'-P energy: -61.460 bonds (distance) P-C4' energy: -56.889 flat angles C4'-P-C4' energy: -59.479 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -89.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -868.260964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.260964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.260964 (E_RNA) where: Base-Base interactions energy: -595.265 where: short stacking energy: -254.535 Base-Backbone interact. energy: -1.365 local terms energy: -271.630281 where: bonds (distance) C4'-P energy: -60.912 bonds (distance) P-C4' energy: -55.459 flat angles C4'-P-C4' energy: -54.313 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -62.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -864.812050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.812050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.812050 (E_RNA) where: Base-Base interactions energy: -591.816 where: short stacking energy: -254.784 Base-Backbone interact. energy: -1.753 local terms energy: -271.242201 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -58.798 flat angles C4'-P-C4' energy: -57.249 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -73.149 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: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -789.924542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.924542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.924542 (E_RNA) where: Base-Base interactions energy: -498.009 where: short stacking energy: -238.156 Base-Backbone interact. energy: -1.151 local terms energy: -290.764558 where: bonds (distance) C4'-P energy: -53.918 bonds (distance) P-C4' energy: -56.014 flat angles C4'-P-C4' energy: -60.921 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -79.472 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: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -694.217919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.217919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.217919 (E_RNA) where: Base-Base interactions energy: -447.185 where: short stacking energy: -209.563 Base-Backbone interact. energy: 3.456 local terms energy: -250.488918 where: bonds (distance) C4'-P energy: -53.253 bonds (distance) P-C4' energy: -56.244 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -52.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -652.144043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.144043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.144043 (E_RNA) where: Base-Base interactions energy: -418.418 where: short stacking energy: -199.401 Base-Backbone interact. energy: -0.857 local terms energy: -232.868112 where: bonds (distance) C4'-P energy: -47.124 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -57.000 flat angles P-C4'-P energy: -31.868 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: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -546.632748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.632748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.632748 (E_RNA) where: Base-Base interactions energy: -335.295 where: short stacking energy: -173.828 Base-Backbone interact. energy: 0.298 local terms energy: -211.635738 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -47.785 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -491.005915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.005915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.005915 (E_RNA) where: Base-Base interactions energy: -294.246 where: short stacking energy: -141.785 Base-Backbone interact. energy: -0.934 local terms energy: -195.826419 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -47.304 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -39.830 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: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -405.241728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.241728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.241728 (E_RNA) where: Base-Base interactions energy: -219.441 where: short stacking energy: -130.849 Base-Backbone interact. energy: -1.442 local terms energy: -184.358301 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -28.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -324.463413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.463413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.463413 (E_RNA) where: Base-Base interactions energy: -172.812 where: short stacking energy: -94.222 Base-Backbone interact. energy: 1.819 local terms energy: -153.471141 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -52.793 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: 6.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -953.609293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.609293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.609293 (E_RNA) where: Base-Base interactions energy: -660.785 where: short stacking energy: -289.414 Base-Backbone interact. energy: 0.628 local terms energy: -293.452604 where: bonds (distance) C4'-P energy: -51.004 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -61.100 flat angles P-C4'-P energy: -44.038 tors. eta vs tors. theta energy: -92.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -902.050130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.050130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.050130 (E_RNA) where: Base-Base interactions energy: -630.285 where: short stacking energy: -271.584 Base-Backbone interact. energy: -1.074 local terms energy: -270.691742 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -54.180 flat angles C4'-P-C4' energy: -60.511 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -72.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -861.746465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.746465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.746465 (E_RNA) where: Base-Base interactions energy: -605.259 where: short stacking energy: -242.858 Base-Backbone interact. energy: -3.165 local terms energy: -253.322288 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -54.956 flat angles C4'-P-C4' energy: -61.354 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -63.564 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: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -783.056216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.056216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.056216 (E_RNA) where: Base-Base interactions energy: -521.626 where: short stacking energy: -251.281 Base-Backbone interact. energy: -0.198 local terms energy: -261.231883 where: bonds (distance) C4'-P energy: -55.277 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -54.592 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -72.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -688.120977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.120977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.120977 (E_RNA) where: Base-Base interactions energy: -442.846 where: short stacking energy: -193.264 Base-Backbone interact. energy: -0.233 local terms energy: -245.041924 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -59.451 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -61.156 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: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -687.223585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.223585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.223585 (E_RNA) where: Base-Base interactions energy: -442.704 where: short stacking energy: -196.606 Base-Backbone interact. energy: -1.791 local terms energy: -242.729018 where: bonds (distance) C4'-P energy: -49.790 bonds (distance) P-C4' energy: -60.267 flat angles C4'-P-C4' energy: -53.188 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -568.240082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.240082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.240082 (E_RNA) where: Base-Base interactions energy: -377.520 where: short stacking energy: -166.906 Base-Backbone interact. energy: -1.451 local terms energy: -189.269232 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -504.731653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.731653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.731653 (E_RNA) where: Base-Base interactions energy: -287.443 where: short stacking energy: -156.359 Base-Backbone interact. energy: -1.826 local terms energy: -215.463556 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -47.883 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -34.627 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: 211 Temperature: 1.300000 Total energy: -386.306603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.306603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.306603 (E_RNA) where: Base-Base interactions energy: -206.863 where: short stacking energy: -116.455 Base-Backbone interact. energy: -0.588 local terms energy: -178.855538 where: bonds (distance) C4'-P energy: -53.481 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -12.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -221.673326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.673326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.673326 (E_RNA) where: Base-Base interactions energy: -73.522 where: short stacking energy: -57.357 Base-Backbone interact. energy: -1.356 local terms energy: -146.795181 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -55.238 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: 4.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -956.553328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.553328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.553328 (E_RNA) where: Base-Base interactions energy: -650.766 where: short stacking energy: -282.662 Base-Backbone interact. energy: -0.319 local terms energy: -305.467882 where: bonds (distance) C4'-P energy: -57.914 bonds (distance) P-C4' energy: -61.088 flat angles C4'-P-C4' energy: -56.980 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -95.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -896.427065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.427065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.427065 (E_RNA) where: Base-Base interactions energy: -621.675 where: short stacking energy: -263.013 Base-Backbone interact. energy: -1.382 local terms energy: -273.370261 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -53.368 flat angles C4'-P-C4' energy: -59.166 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -76.136 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: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -863.970413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.970413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.970413 (E_RNA) where: Base-Base interactions energy: -594.875 where: short stacking energy: -258.285 Base-Backbone interact. energy: -2.730 local terms energy: -266.365800 where: bonds (distance) C4'-P energy: -57.625 bonds (distance) P-C4' energy: -54.892 flat angles C4'-P-C4' energy: -58.474 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -67.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -767.464026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.464026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.464026 (E_RNA) where: Base-Base interactions energy: -509.777 where: short stacking energy: -235.646 Base-Backbone interact. energy: -0.419 local terms energy: -257.267346 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -52.222 flat angles C4'-P-C4' energy: -56.539 flat angles P-C4'-P energy: -41.034 tors. eta vs tors. theta energy: -64.584 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: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -705.909467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.909467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.909467 (E_RNA) where: Base-Base interactions energy: -453.906 where: short stacking energy: -223.243 Base-Backbone interact. energy: -0.725 local terms energy: -251.278264 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -57.377 flat angles P-C4'-P energy: -38.474 tors. eta vs tors. theta energy: -65.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -690.660237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.660237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.660237 (E_RNA) where: Base-Base interactions energy: -448.728 where: short stacking energy: -195.801 Base-Backbone interact. energy: -3.276 local terms energy: -238.656860 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -61.557 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -56.401 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: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -590.865231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.865231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.865231 (E_RNA) where: Base-Base interactions energy: -358.641 where: short stacking energy: -166.817 Base-Backbone interact. energy: 0.516 local terms energy: -232.740252 where: bonds (distance) C4'-P energy: -54.299 bonds (distance) P-C4' energy: -58.376 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -516.603092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.603092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.603092 (E_RNA) where: Base-Base interactions energy: -313.554 where: short stacking energy: -173.144 Base-Backbone interact. energy: -0.756 local terms energy: -202.293242 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -33.648 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: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -395.184733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.184733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.184733 (E_RNA) where: Base-Base interactions energy: -207.709 where: short stacking energy: -112.172 Base-Backbone interact. energy: -0.274 local terms energy: -187.201190 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -40.445 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -19.885 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: 212 Temperature: 1.350000 Total energy: -216.834968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.834968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.834968 (E_RNA) where: Base-Base interactions energy: -87.431 where: short stacking energy: -71.724 Base-Backbone interact. energy: -0.902 local terms energy: -128.501860 where: bonds (distance) C4'-P energy: -48.595 bonds (distance) P-C4' energy: -37.819 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: 6.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -959.754600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.754600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.754600 (E_RNA) where: Base-Base interactions energy: -656.720 where: short stacking energy: -287.772 Base-Backbone interact. energy: -0.410 local terms energy: -302.624714 where: bonds (distance) C4'-P energy: -55.738 bonds (distance) P-C4' energy: -58.135 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -42.545 tors. eta vs tors. theta energy: -93.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -886.378908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.378908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.378908 (E_RNA) where: Base-Base interactions energy: -603.524 where: short stacking energy: -250.220 Base-Backbone interact. energy: -3.788 local terms energy: -279.066564 where: bonds (distance) C4'-P energy: -50.718 bonds (distance) P-C4' energy: -54.917 flat angles C4'-P-C4' energy: -56.418 flat angles P-C4'-P energy: -47.327 tors. eta vs tors. theta energy: -69.686 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: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -871.250252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.250252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.250252 (E_RNA) where: Base-Base interactions energy: -598.417 where: short stacking energy: -256.862 Base-Backbone interact. energy: -0.487 local terms energy: -272.346128 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -59.823 flat angles P-C4'-P energy: -38.845 tors. eta vs tors. theta energy: -76.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -771.186926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.186926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.186926 (E_RNA) where: Base-Base interactions energy: -495.268 where: short stacking energy: -229.963 Base-Backbone interact. energy: 1.018 local terms energy: -276.936813 where: bonds (distance) C4'-P energy: -50.319 bonds (distance) P-C4' energy: -59.764 flat angles C4'-P-C4' energy: -52.467 flat angles P-C4'-P energy: -43.166 tors. eta vs tors. theta energy: -71.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -709.765125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.765125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.765125 (E_RNA) where: Base-Base interactions energy: -466.525 where: short stacking energy: -199.797 Base-Backbone interact. energy: 0.298 local terms energy: -243.538144 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -49.578 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -36.692 tors. eta vs tors. theta energy: -60.389 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: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -674.288491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.288491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.288491 (E_RNA) where: Base-Base interactions energy: -444.633 where: short stacking energy: -189.328 Base-Backbone interact. energy: -0.738 local terms energy: -228.917548 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -38.606 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -565.242309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.242309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.242309 (E_RNA) where: Base-Base interactions energy: -337.217 where: short stacking energy: -184.427 Base-Backbone interact. energy: 0.529 local terms energy: -228.554397 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -59.394 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -479.114722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.114722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.114722 (E_RNA) where: Base-Base interactions energy: -284.930 where: short stacking energy: -156.294 Base-Backbone interact. energy: -0.493 local terms energy: -193.692565 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -379.952681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.952681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.952681 (E_RNA) where: Base-Base interactions energy: -199.399 where: short stacking energy: -117.327 Base-Backbone interact. energy: -1.521 local terms energy: -179.032653 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -50.884 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -3.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -243.383837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.383837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.383837 (E_RNA) where: Base-Base interactions energy: -95.409 where: short stacking energy: -67.619 Base-Backbone interact. energy: -2.000 local terms energy: -145.975094 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -1.087 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: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -941.439316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.439316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.439316 (E_RNA) where: Base-Base interactions energy: -641.134 where: short stacking energy: -275.778 Base-Backbone interact. energy: -0.434 local terms energy: -299.871145 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -67.222 flat angles P-C4'-P energy: -42.697 tors. eta vs tors. theta energy: -93.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -880.300960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.300960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.300960 (E_RNA) where: Base-Base interactions energy: -619.361 where: short stacking energy: -254.446 Base-Backbone interact. energy: 0.065 local terms energy: -261.005404 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -55.037 flat angles C4'-P-C4' energy: -56.178 flat angles P-C4'-P energy: -45.027 tors. eta vs tors. theta energy: -63.188 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: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -867.799427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.799427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.799427 (E_RNA) where: Base-Base interactions energy: -594.819 where: short stacking energy: -263.922 Base-Backbone interact. energy: -0.275 local terms energy: -272.704942 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -62.352 flat angles P-C4'-P energy: -36.155 tors. eta vs tors. theta energy: -81.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -777.102537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.102537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.102537 (E_RNA) where: Base-Base interactions energy: -508.726 where: short stacking energy: -248.190 Base-Backbone interact. energy: -0.412 local terms energy: -267.964791 where: bonds (distance) C4'-P energy: -51.555 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -59.385 flat angles P-C4'-P energy: -37.741 tors. eta vs tors. theta energy: -74.583 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: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -730.501432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.501432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.501432 (E_RNA) where: Base-Base interactions energy: -491.282 where: short stacking energy: -203.296 Base-Backbone interact. energy: -3.123 local terms energy: -236.095795 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -54.338 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -66.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -661.243811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.243811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.243811 (E_RNA) where: Base-Base interactions energy: -446.770 where: short stacking energy: -213.313 Base-Backbone interact. energy: 0.979 local terms energy: -215.453431 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -53.712 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -570.147359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.147359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.147359 (E_RNA) where: Base-Base interactions energy: -343.986 where: short stacking energy: -176.864 Base-Backbone interact. energy: -0.361 local terms energy: -225.800261 where: bonds (distance) C4'-P energy: -50.164 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -55.037 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -502.655612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.655612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.655612 (E_RNA) where: Base-Base interactions energy: -287.800 where: short stacking energy: -148.907 Base-Backbone interact. energy: -1.684 local terms energy: -213.171308 where: bonds (distance) C4'-P energy: -52.910 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -28.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -401.172614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.172614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.172614 (E_RNA) where: Base-Base interactions energy: -216.232 where: short stacking energy: -123.897 Base-Backbone interact. energy: 1.239 local terms energy: -186.180185 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -33.721 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: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -245.395454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.395454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.395454 (E_RNA) where: Base-Base interactions energy: -80.585 where: short stacking energy: -75.691 Base-Backbone interact. energy: -1.056 local terms energy: -163.754499 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -4.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -943.398761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.398761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.398761 (E_RNA) where: Base-Base interactions energy: -626.450 where: short stacking energy: -292.732 Base-Backbone interact. energy: -0.545 local terms energy: -316.403842 where: bonds (distance) C4'-P energy: -56.785 bonds (distance) P-C4' energy: -54.233 flat angles C4'-P-C4' energy: -64.484 flat angles P-C4'-P energy: -47.147 tors. eta vs tors. theta energy: -93.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -892.144680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.144680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.144680 (E_RNA) where: Base-Base interactions energy: -595.887 where: short stacking energy: -240.804 Base-Backbone interact. energy: -0.981 local terms energy: -295.276656 where: bonds (distance) C4'-P energy: -61.896 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -58.827 flat angles P-C4'-P energy: -50.445 tors. eta vs tors. theta energy: -70.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -875.326579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.326579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.326579 (E_RNA) where: Base-Base interactions energy: -604.831 where: short stacking energy: -272.800 Base-Backbone interact. energy: -0.287 local terms energy: -270.208482 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -63.191 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -82.741 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: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -787.018981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.018981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.018981 (E_RNA) where: Base-Base interactions energy: -529.266 where: short stacking energy: -235.403 Base-Backbone interact. energy: -1.465 local terms energy: -256.287924 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -50.684 flat angles C4'-P-C4' energy: -53.617 flat angles P-C4'-P energy: -43.262 tors. eta vs tors. theta energy: -68.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -715.967671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.967671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.967671 (E_RNA) where: Base-Base interactions energy: -475.226 where: short stacking energy: -206.462 Base-Backbone interact. energy: 0.174 local terms energy: -240.916084 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -38.971 tors. eta vs tors. theta energy: -57.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -683.504798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.504798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.504798 (E_RNA) where: Base-Base interactions energy: -437.103 where: short stacking energy: -214.924 Base-Backbone interact. energy: 0.704 local terms energy: -247.105378 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -58.425 flat angles P-C4'-P energy: -36.418 tors. eta vs tors. theta energy: -60.592 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: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -538.843136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.843136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.843136 (E_RNA) where: Base-Base interactions energy: -327.800 where: short stacking energy: -161.753 Base-Backbone interact. energy: -1.219 local terms energy: -209.823968 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -53.166 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -503.522878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.522878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.522878 (E_RNA) where: Base-Base interactions energy: -310.988 where: short stacking energy: -145.158 Base-Backbone interact. energy: -3.135 local terms energy: -189.400778 where: bonds (distance) C4'-P energy: -48.366 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -23.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -427.472895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.472895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.472895 (E_RNA) where: Base-Base interactions energy: -235.672 where: short stacking energy: -137.349 Base-Backbone interact. energy: 2.448 local terms energy: -194.248780 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -52.421 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -16.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -263.520602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.520602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.520602 (E_RNA) where: Base-Base interactions energy: -94.349 where: short stacking energy: -81.690 Base-Backbone interact. energy: 0.250 local terms energy: -169.421281 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -5.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -941.235785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.235785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.235785 (E_RNA) where: Base-Base interactions energy: -627.125 where: short stacking energy: -268.701 Base-Backbone interact. energy: -0.541 local terms energy: -313.569684 where: bonds (distance) C4'-P energy: -49.885 bonds (distance) P-C4' energy: -57.201 flat angles C4'-P-C4' energy: -66.665 flat angles P-C4'-P energy: -52.189 tors. eta vs tors. theta energy: -87.630 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: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -898.654306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.654306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.654306 (E_RNA) where: Base-Base interactions energy: -620.118 where: short stacking energy: -268.052 Base-Backbone interact. energy: -2.324 local terms energy: -276.212764 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -60.144 flat angles C4'-P-C4' energy: -62.979 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -75.636 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: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -824.777077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.777077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.777077 (E_RNA) where: Base-Base interactions energy: -552.408 where: short stacking energy: -236.584 Base-Backbone interact. energy: -0.913 local terms energy: -271.456084 where: bonds (distance) C4'-P energy: -48.852 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -63.699 flat angles P-C4'-P energy: -40.073 tors. eta vs tors. theta energy: -71.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -795.290971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.290971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.290971 (E_RNA) where: Base-Base interactions energy: -520.826 where: short stacking energy: -233.169 Base-Backbone interact. energy: -0.565 local terms energy: -273.899939 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -56.936 flat angles C4'-P-C4' energy: -56.223 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -69.124 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: 216 Temperature: 1.100000 Total energy: -757.184307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.184307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.184307 (E_RNA) where: Base-Base interactions energy: -508.122 where: short stacking energy: -217.250 Base-Backbone interact. energy: -1.969 local terms energy: -247.093479 where: bonds (distance) C4'-P energy: -57.098 bonds (distance) P-C4' energy: -55.397 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -54.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -688.513218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.513218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.513218 (E_RNA) where: Base-Base interactions energy: -432.867 where: short stacking energy: -203.703 Base-Backbone interact. energy: 0.282 local terms energy: -255.928013 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -55.409 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -45.451 tors. eta vs tors. theta energy: -59.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -546.462007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.462007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.462007 (E_RNA) where: Base-Base interactions energy: -350.604 where: short stacking energy: -183.174 Base-Backbone interact. energy: 0.512 local terms energy: -196.369954 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -52.238 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -559.295385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.295385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.295385 (E_RNA) where: Base-Base interactions energy: -347.455 where: short stacking energy: -155.056 Base-Backbone interact. energy: -0.470 local terms energy: -211.369515 where: bonds (distance) C4'-P energy: -48.406 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -380.501950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.501950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.501950 (E_RNA) where: Base-Base interactions energy: -207.197 where: short stacking energy: -120.436 Base-Backbone interact. energy: -0.263 local terms energy: -173.042516 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -9.832 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: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -230.633704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.633704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.633704 (E_RNA) where: Base-Base interactions energy: -71.371 where: short stacking energy: -52.308 Base-Backbone interact. energy: 2.922 local terms energy: -162.184302 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -55.997 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: 4.521 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: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -972.813293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.813293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.813293 (E_RNA) where: Base-Base interactions energy: -670.112 where: short stacking energy: -277.573 Base-Backbone interact. energy: -0.147 local terms energy: -302.554193 where: bonds (distance) C4'-P energy: -50.057 bonds (distance) P-C4' energy: -59.688 flat angles C4'-P-C4' energy: -63.447 flat angles P-C4'-P energy: -40.316 tors. eta vs tors. theta energy: -89.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -873.969212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.969212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.969212 (E_RNA) where: Base-Base interactions energy: -615.715 where: short stacking energy: -236.671 Base-Backbone interact. energy: -2.296 local terms energy: -255.957888 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -66.297 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: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -843.564556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.564556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.564556 (E_RNA) where: Base-Base interactions energy: -572.774 where: short stacking energy: -252.548 Base-Backbone interact. energy: -0.790 local terms energy: -270.000358 where: bonds (distance) C4'-P energy: -59.508 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -54.574 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -74.231 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: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -791.061341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.061341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.061341 (E_RNA) where: Base-Base interactions energy: -532.002 where: short stacking energy: -232.703 Base-Backbone interact. energy: 4.826 local terms energy: -263.885256 where: bonds (distance) C4'-P energy: -53.526 bonds (distance) P-C4' energy: -51.414 flat angles C4'-P-C4' energy: -58.853 flat angles P-C4'-P energy: -39.526 tors. eta vs tors. theta energy: -60.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -704.290553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.290553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.290553 (E_RNA) where: Base-Base interactions energy: -454.344 where: short stacking energy: -210.578 Base-Backbone interact. energy: -1.420 local terms energy: -248.527103 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -53.536 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -56.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -638.663418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.663418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.663418 (E_RNA) where: Base-Base interactions energy: -416.333 where: short stacking energy: -182.790 Base-Backbone interact. energy: 0.177 local terms energy: -222.507328 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -52.908 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: 217 Temperature: 1.200000 Total energy: -523.543305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.543305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.543305 (E_RNA) where: Base-Base interactions energy: -309.655 where: short stacking energy: -182.580 Base-Backbone interact. energy: -1.291 local terms energy: -212.598070 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -519.888598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.888598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.888598 (E_RNA) where: Base-Base interactions energy: -316.529 where: short stacking energy: -169.787 Base-Backbone interact. energy: -0.251 local terms energy: -203.108514 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -381.722611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.722611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.722611 (E_RNA) where: Base-Base interactions energy: -200.096 where: short stacking energy: -125.052 Base-Backbone interact. energy: -0.302 local terms energy: -181.324714 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -21.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -233.224982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.224982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.224982 (E_RNA) where: Base-Base interactions energy: -77.423 where: short stacking energy: -58.734 Base-Backbone interact. energy: 2.374 local terms energy: -158.175944 where: bonds (distance) C4'-P energy: -52.795 bonds (distance) P-C4' energy: -57.336 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: 13.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -959.428571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.428571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.428571 (E_RNA) where: Base-Base interactions energy: -665.577 where: short stacking energy: -287.135 Base-Backbone interact. energy: -0.662 local terms energy: -293.189626 where: bonds (distance) C4'-P energy: -52.236 bonds (distance) P-C4' energy: -55.079 flat angles C4'-P-C4' energy: -62.758 flat angles P-C4'-P energy: -39.700 tors. eta vs tors. theta energy: -83.417 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: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -870.912184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.912184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.912184 (E_RNA) where: Base-Base interactions energy: -611.532 where: short stacking energy: -238.438 Base-Backbone interact. energy: -2.141 local terms energy: -257.238999 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -41.895 tors. eta vs tors. theta energy: -68.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -824.142813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.142813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.142813 (E_RNA) where: Base-Base interactions energy: -539.223 where: short stacking energy: -224.594 Base-Backbone interact. energy: -1.788 local terms energy: -283.132555 where: bonds (distance) C4'-P energy: -54.473 bonds (distance) P-C4' energy: -59.636 flat angles C4'-P-C4' energy: -58.266 flat angles P-C4'-P energy: -48.395 tors. eta vs tors. theta energy: -62.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -807.847281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.847281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.847281 (E_RNA) where: Base-Base interactions energy: -535.245 where: short stacking energy: -241.251 Base-Backbone interact. energy: -0.655 local terms energy: -271.947145 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -55.440 flat angles C4'-P-C4' energy: -59.621 flat angles P-C4'-P energy: -37.687 tors. eta vs tors. theta energy: -71.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -736.734842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.734842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.734842 (E_RNA) where: Base-Base interactions energy: -475.549 where: short stacking energy: -252.146 Base-Backbone interact. energy: -0.699 local terms energy: -260.486710 where: bonds (distance) C4'-P energy: -53.265 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -55.022 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -74.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -624.565393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.565393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.565393 (E_RNA) where: Base-Base interactions energy: -411.304 where: short stacking energy: -182.012 Base-Backbone interact. energy: 1.756 local terms energy: -215.017300 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -49.685 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -513.951469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.951469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.951469 (E_RNA) where: Base-Base interactions energy: -288.643 where: short stacking energy: -151.446 Base-Backbone interact. energy: -0.724 local terms energy: -224.585339 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -39.397 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: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -533.861637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.861637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.861637 (E_RNA) where: Base-Base interactions energy: -310.954 where: short stacking energy: -154.514 Base-Backbone interact. energy: -0.703 local terms energy: -222.204975 where: bonds (distance) C4'-P energy: -50.734 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -51.964 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -387.835624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.835624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.835624 (E_RNA) where: Base-Base interactions energy: -212.468 where: short stacking energy: -109.413 Base-Backbone interact. energy: -1.811 local terms energy: -173.557070 where: bonds (distance) C4'-P energy: -51.664 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -51.668 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -11.237 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: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -229.077015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.077015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.077015 (E_RNA) where: Base-Base interactions energy: -101.587 where: short stacking energy: -91.754 Base-Backbone interact. energy: 0.818 local terms energy: -128.308677 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: 4.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -951.887945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.887945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.887945 (E_RNA) where: Base-Base interactions energy: -655.586 where: short stacking energy: -288.925 Base-Backbone interact. energy: -0.591 local terms energy: -295.710667 where: bonds (distance) C4'-P energy: -52.492 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -59.043 flat angles P-C4'-P energy: -42.097 tors. eta vs tors. theta energy: -92.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -887.995682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.995682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.995682 (E_RNA) where: Base-Base interactions energy: -617.612 where: short stacking energy: -261.485 Base-Backbone interact. energy: -1.455 local terms energy: -268.928673 where: bonds (distance) C4'-P energy: -53.366 bonds (distance) P-C4' energy: -57.668 flat angles C4'-P-C4' energy: -55.239 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -65.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -792.029230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.029230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.029230 (E_RNA) where: Base-Base interactions energy: -531.913 where: short stacking energy: -223.541 Base-Backbone interact. energy: 0.360 local terms energy: -260.476471 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -57.815 flat angles C4'-P-C4' energy: -58.094 flat angles P-C4'-P energy: -38.571 tors. eta vs tors. theta energy: -58.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -807.472085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.472085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.472085 (E_RNA) where: Base-Base interactions energy: -527.546 where: short stacking energy: -233.338 Base-Backbone interact. energy: -1.225 local terms energy: -278.700406 where: bonds (distance) C4'-P energy: -61.160 bonds (distance) P-C4' energy: -57.789 flat angles C4'-P-C4' energy: -55.778 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -67.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -741.704862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.704862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.704862 (E_RNA) where: Base-Base interactions energy: -489.334 where: short stacking energy: -238.326 Base-Backbone interact. energy: -0.504 local terms energy: -251.867020 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -71.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -640.357511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.357511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.357511 (E_RNA) where: Base-Base interactions energy: -405.009 where: short stacking energy: -198.266 Base-Backbone interact. energy: 0.170 local terms energy: -235.518650 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -56.181 flat angles P-C4'-P energy: -37.202 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -528.445926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.445926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.445926 (E_RNA) where: Base-Base interactions energy: -323.804 where: short stacking energy: -167.282 Base-Backbone interact. energy: 1.297 local terms energy: -205.938491 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -51.426 flat angles C4'-P-C4' energy: -53.210 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -546.899002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.899002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.899002 (E_RNA) where: Base-Base interactions energy: -339.017 where: short stacking energy: -166.320 Base-Backbone interact. energy: 1.357 local terms energy: -209.238850 where: bonds (distance) C4'-P energy: -52.216 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -51.209 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -367.797469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.797469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.797469 (E_RNA) where: Base-Base interactions energy: -186.489 where: short stacking energy: -110.511 Base-Backbone interact. energy: 2.002 local terms energy: -183.309967 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -53.113 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -9.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -237.806261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.806261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.806261 (E_RNA) where: Base-Base interactions energy: -105.695 where: short stacking energy: -86.155 Base-Backbone interact. energy: 2.281 local terms energy: -134.392326 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -51.591 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: 5.653 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: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -970.723661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.723661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.723661 (E_RNA) where: Base-Base interactions energy: -666.755 where: short stacking energy: -302.106 Base-Backbone interact. energy: -0.863 local terms energy: -303.105288 where: bonds (distance) C4'-P energy: -58.665 bonds (distance) P-C4' energy: -54.330 flat angles C4'-P-C4' energy: -57.480 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -92.215 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: 220 Temperature: 0.950000 Total energy: -870.492550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.492550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.492550 (E_RNA) where: Base-Base interactions energy: -591.300 where: short stacking energy: -251.906 Base-Backbone interact. energy: -2.474 local terms energy: -276.718522 where: bonds (distance) C4'-P energy: -52.635 bonds (distance) P-C4' energy: -50.329 flat angles C4'-P-C4' energy: -64.097 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -69.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -837.120405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.120405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.120405 (E_RNA) where: Base-Base interactions energy: -544.184 where: short stacking energy: -248.844 Base-Backbone interact. energy: -0.078 local terms energy: -292.859176 where: bonds (distance) C4'-P energy: -60.400 bonds (distance) P-C4' energy: -60.010 flat angles C4'-P-C4' energy: -66.735 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -72.198 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: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -772.895324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.895324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.895324 (E_RNA) where: Base-Base interactions energy: -527.373 where: short stacking energy: -230.235 Base-Backbone interact. energy: -0.468 local terms energy: -245.055275 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -57.756 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -56.936 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: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -700.537785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.537785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.537785 (E_RNA) where: Base-Base interactions energy: -446.423 where: short stacking energy: -232.645 Base-Backbone interact. energy: 0.514 local terms energy: -254.628438 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -58.338 flat angles C4'-P-C4' energy: -51.663 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -67.126 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: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -585.019026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.019026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.019026 (E_RNA) where: Base-Base interactions energy: -358.891 where: short stacking energy: -190.078 Base-Backbone interact. energy: -0.188 local terms energy: -225.939894 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -56.802 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -525.339867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.339867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.339867 (E_RNA) where: Base-Base interactions energy: -327.192 where: short stacking energy: -163.927 Base-Backbone interact. energy: -0.616 local terms energy: -197.532053 where: bonds (distance) C4'-P energy: -50.805 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -31.673 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: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -525.212664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.212664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.212664 (E_RNA) where: Base-Base interactions energy: -313.752 where: short stacking energy: -138.488 Base-Backbone interact. energy: -0.028 local terms energy: -211.432552 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -56.118 flat angles C4'-P-C4' energy: -51.654 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -29.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -353.134023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.134023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.134023 (E_RNA) where: Base-Base interactions energy: -182.463 where: short stacking energy: -91.376 Base-Backbone interact. energy: 2.732 local terms energy: -173.402634 where: bonds (distance) C4'-P energy: -51.636 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -0.141 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: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -221.291642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.291642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.291642 (E_RNA) where: Base-Base interactions energy: -79.742 where: short stacking energy: -66.074 Base-Backbone interact. energy: 3.229 local terms energy: -144.778177 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: 6.565 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: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -958.960335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.960335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.960335 (E_RNA) where: Base-Base interactions energy: -671.306 where: short stacking energy: -289.735 Base-Backbone interact. energy: -0.176 local terms energy: -287.479042 where: bonds (distance) C4'-P energy: -49.424 bonds (distance) P-C4' energy: -54.778 flat angles C4'-P-C4' energy: -60.892 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -90.127 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: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -881.077905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.077905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.077905 (E_RNA) where: Base-Base interactions energy: -611.811 where: short stacking energy: -242.701 Base-Backbone interact. energy: -3.494 local terms energy: -265.772161 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -51.440 flat angles C4'-P-C4' energy: -62.831 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -69.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -832.260701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.260701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.260701 (E_RNA) where: Base-Base interactions energy: -567.836 where: short stacking energy: -257.112 Base-Backbone interact. energy: -2.351 local terms energy: -262.073907 where: bonds (distance) C4'-P energy: -54.786 bonds (distance) P-C4' energy: -53.282 flat angles C4'-P-C4' energy: -53.452 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -75.305 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: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -800.312820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.312820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.312820 (E_RNA) where: Base-Base interactions energy: -529.880 where: short stacking energy: -231.432 Base-Backbone interact. energy: -0.412 local terms energy: -270.021556 where: bonds (distance) C4'-P energy: -54.888 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -59.864 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -69.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -675.946220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.946220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.946220 (E_RNA) where: Base-Base interactions energy: -426.644 where: short stacking energy: -188.633 Base-Backbone interact. energy: -0.920 local terms energy: -248.382343 where: bonds (distance) C4'-P energy: -50.251 bonds (distance) P-C4' energy: -53.583 flat angles C4'-P-C4' energy: -50.042 flat angles P-C4'-P energy: -41.827 tors. eta vs tors. theta energy: -52.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -556.909026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.909026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.909026 (E_RNA) where: Base-Base interactions energy: -346.791 where: short stacking energy: -165.454 Base-Backbone interact. energy: -2.082 local terms energy: -208.035841 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -53.379 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -33.119 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: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -545.355843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.355843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.355843 (E_RNA) where: Base-Base interactions energy: -321.158 where: short stacking energy: -162.676 Base-Backbone interact. energy: -0.709 local terms energy: -223.489071 where: bonds (distance) C4'-P energy: -55.605 bonds (distance) P-C4' energy: -53.720 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -28.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -570.486383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.486383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.486383 (E_RNA) where: Base-Base interactions energy: -350.968 where: short stacking energy: -175.793 Base-Backbone interact. energy: 2.640 local terms energy: -222.158548 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -54.792 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -44.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -395.494562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.494562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.494562 (E_RNA) where: Base-Base interactions energy: -229.666 where: short stacking energy: -141.911 Base-Backbone interact. energy: 0.005 local terms energy: -165.832690 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -16.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -242.914880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.914880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.914880 (E_RNA) where: Base-Base interactions energy: -84.063 where: short stacking energy: -82.484 Base-Backbone interact. energy: -0.936 local terms energy: -157.916589 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -7.417 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: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -949.738075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.738075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.738075 (E_RNA) where: Base-Base interactions energy: -664.923 where: short stacking energy: -293.306 Base-Backbone interact. energy: 0.778 local terms energy: -285.593227 where: bonds (distance) C4'-P energy: -51.915 bonds (distance) P-C4' energy: -57.623 flat angles C4'-P-C4' energy: -54.719 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -86.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -896.760271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.760271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.760271 (E_RNA) where: Base-Base interactions energy: -632.278 where: short stacking energy: -253.486 Base-Backbone interact. energy: -3.104 local terms energy: -261.378435 where: bonds (distance) C4'-P energy: -57.113 bonds (distance) P-C4' energy: -54.402 flat angles C4'-P-C4' energy: -58.792 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -61.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -833.896152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.896152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.896152 (E_RNA) where: Base-Base interactions energy: -566.218 where: short stacking energy: -243.781 Base-Backbone interact. energy: -0.531 local terms energy: -267.147448 where: bonds (distance) C4'-P energy: -56.562 bonds (distance) P-C4' energy: -51.196 flat angles C4'-P-C4' energy: -57.845 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -72.956 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: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -802.659250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.659250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.659250 (E_RNA) where: Base-Base interactions energy: -524.329 where: short stacking energy: -233.340 Base-Backbone interact. energy: -1.859 local terms energy: -276.471258 where: bonds (distance) C4'-P energy: -55.843 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -58.087 flat angles P-C4'-P energy: -42.106 tors. eta vs tors. theta energy: -70.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -700.316454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.316454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.316454 (E_RNA) where: Base-Base interactions energy: -445.159 where: short stacking energy: -233.007 Base-Backbone interact. energy: 2.154 local terms energy: -257.311073 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -58.939 flat angles C4'-P-C4' energy: -55.508 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -65.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -552.835575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.835575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.835575 (E_RNA) where: Base-Base interactions energy: -315.803 where: short stacking energy: -170.908 Base-Backbone interact. energy: -1.360 local terms energy: -235.672328 where: bonds (distance) C4'-P energy: -51.215 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -52.187 flat angles P-C4'-P energy: -41.459 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -589.296466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.296466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.296466 (E_RNA) where: Base-Base interactions energy: -369.560 where: short stacking energy: -172.507 Base-Backbone interact. energy: -0.150 local terms energy: -219.586435 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -56.872 flat angles C4'-P-C4' energy: -56.672 flat angles P-C4'-P energy: -23.286 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: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -513.651646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.651646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.651646 (E_RNA) where: Base-Base interactions energy: -315.335 where: short stacking energy: -142.151 Base-Backbone interact. energy: -1.306 local terms energy: -197.010496 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -388.844266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.844266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.844266 (E_RNA) where: Base-Base interactions energy: -218.552 where: short stacking energy: -124.658 Base-Backbone interact. energy: 0.161 local terms energy: -170.453626 where: bonds (distance) C4'-P energy: -43.312 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -14.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -245.168039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.168039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.168039 (E_RNA) where: Base-Base interactions energy: -80.828 where: short stacking energy: -65.778 Base-Backbone interact. energy: -0.333 local terms energy: -164.006612 where: bonds (distance) C4'-P energy: -50.525 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: 3.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -943.922563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.922563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.922563 (E_RNA) where: Base-Base interactions energy: -644.537 where: short stacking energy: -281.669 Base-Backbone interact. energy: 0.139 local terms energy: -299.524083 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -55.741 flat angles C4'-P-C4' energy: -60.984 flat angles P-C4'-P energy: -43.376 tors. eta vs tors. theta energy: -88.319 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: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -895.089751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.089751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.089751 (E_RNA) where: Base-Base interactions energy: -607.640 where: short stacking energy: -261.711 Base-Backbone interact. energy: -1.066 local terms energy: -286.384574 where: bonds (distance) C4'-P energy: -53.236 bonds (distance) P-C4' energy: -57.206 flat angles C4'-P-C4' energy: -62.268 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -81.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -861.915337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.915337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.915337 (E_RNA) where: Base-Base interactions energy: -603.684 where: short stacking energy: -247.621 Base-Backbone interact. energy: 0.311 local terms energy: -258.542224 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -58.731 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -71.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -815.213187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.213187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.213187 (E_RNA) where: Base-Base interactions energy: -549.700 where: short stacking energy: -252.156 Base-Backbone interact. energy: -0.405 local terms energy: -265.107716 where: bonds (distance) C4'-P energy: -53.807 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -41.567 tors. eta vs tors. theta energy: -69.973 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: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -696.882490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.882490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.882490 (E_RNA) where: Base-Base interactions energy: -448.189 where: short stacking energy: -225.732 Base-Backbone interact. energy: -0.358 local terms energy: -248.335640 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -58.143 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -62.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -540.986235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.986235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.986235 (E_RNA) where: Base-Base interactions energy: -314.011 where: short stacking energy: -169.055 Base-Backbone interact. energy: 3.131 local terms energy: -230.106316 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -60.311 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -45.681 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: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -583.644162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.644162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.644162 (E_RNA) where: Base-Base interactions energy: -361.323 where: short stacking energy: -183.842 Base-Backbone interact. energy: -1.650 local terms energy: -220.670738 where: bonds (distance) C4'-P energy: -49.806 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -46.432 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: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -506.683907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.683907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.683907 (E_RNA) where: Base-Base interactions energy: -304.691 where: short stacking energy: -142.954 Base-Backbone interact. energy: 0.548 local terms energy: -202.540919 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -26.573 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: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -374.248184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.248184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.248184 (E_RNA) where: Base-Base interactions energy: -205.917 where: short stacking energy: -122.272 Base-Backbone interact. energy: -1.231 local terms energy: -167.099971 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -55.536 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -4.605 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: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -247.843264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.843264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.843264 (E_RNA) where: Base-Base interactions energy: -85.820 where: short stacking energy: -59.019 Base-Backbone interact. energy: 5.064 local terms energy: -167.086970 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -57.290 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: 2.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -928.009112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.009112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.009112 (E_RNA) where: Base-Base interactions energy: -641.425 where: short stacking energy: -277.993 Base-Backbone interact. energy: -0.897 local terms energy: -285.687247 where: bonds (distance) C4'-P energy: -59.534 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -86.923 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: 224 Temperature: 0.950000 Total energy: -897.662867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.662867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.662867 (E_RNA) where: Base-Base interactions energy: -617.044 where: short stacking energy: -262.097 Base-Backbone interact. energy: -0.799 local terms energy: -279.819957 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -58.149 flat angles C4'-P-C4' energy: -60.747 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -79.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -863.133565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.133565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.133565 (E_RNA) where: Base-Base interactions energy: -594.078 where: short stacking energy: -241.964 Base-Backbone interact. energy: -1.219 local terms energy: -267.836899 where: bonds (distance) C4'-P energy: -50.388 bonds (distance) P-C4' energy: -52.703 flat angles C4'-P-C4' energy: -57.861 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -71.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -761.672396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.672396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.672396 (E_RNA) where: Base-Base interactions energy: -524.781 where: short stacking energy: -233.066 Base-Backbone interact. energy: -0.359 local terms energy: -236.532193 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -57.505 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -61.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -660.679833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.679833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.679833 (E_RNA) where: Base-Base interactions energy: -413.867 where: short stacking energy: -197.850 Base-Backbone interact. energy: -1.362 local terms energy: -245.450005 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -59.193 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -54.401 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: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -534.618262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.618262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.618262 (E_RNA) where: Base-Base interactions energy: -306.045 where: short stacking energy: -155.109 Base-Backbone interact. energy: -1.567 local terms energy: -227.005647 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -60.160 flat angles C4'-P-C4' energy: -49.717 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -40.360 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: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -570.204148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.204148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.204148 (E_RNA) where: Base-Base interactions energy: -338.157 where: short stacking energy: -169.821 Base-Backbone interact. energy: -1.896 local terms energy: -230.151246 where: bonds (distance) C4'-P energy: -54.800 bonds (distance) P-C4' energy: -57.574 flat angles C4'-P-C4' energy: -51.403 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -518.946559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.946559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.946559 (E_RNA) where: Base-Base interactions energy: -305.185 where: short stacking energy: -135.255 Base-Backbone interact. energy: -0.256 local terms energy: -213.505349 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -58.078 flat angles C4'-P-C4' energy: -60.730 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -374.977541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.977541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.977541 (E_RNA) where: Base-Base interactions energy: -191.887 where: short stacking energy: -115.563 Base-Backbone interact. energy: -1.229 local terms energy: -181.861138 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -48.482 flat angles C4'-P-C4' energy: -49.337 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -14.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -225.780239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.780239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.780239 (E_RNA) where: Base-Base interactions energy: -73.323 where: short stacking energy: -64.700 Base-Backbone interact. energy: -1.767 local terms energy: -150.690397 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -51.162 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: 6.704 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: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -932.548993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.548993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.548993 (E_RNA) where: Base-Base interactions energy: -622.725 where: short stacking energy: -284.994 Base-Backbone interact. energy: -0.267 local terms energy: -309.557368 where: bonds (distance) C4'-P energy: -56.842 bonds (distance) P-C4' energy: -56.378 flat angles C4'-P-C4' energy: -64.137 flat angles P-C4'-P energy: -43.736 tors. eta vs tors. theta energy: -88.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -900.450939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.450939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.450939 (E_RNA) where: Base-Base interactions energy: -602.138 where: short stacking energy: -270.673 Base-Backbone interact. energy: -1.655 local terms energy: -296.657712 where: bonds (distance) C4'-P energy: -54.597 bonds (distance) P-C4' energy: -55.192 flat angles C4'-P-C4' energy: -61.675 flat angles P-C4'-P energy: -44.558 tors. eta vs tors. theta energy: -80.636 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: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -852.178931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.178931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.178931 (E_RNA) where: Base-Base interactions energy: -572.008 where: short stacking energy: -241.537 Base-Backbone interact. energy: 0.388 local terms energy: -280.558465 where: bonds (distance) C4'-P energy: -61.431 bonds (distance) P-C4' energy: -62.691 flat angles C4'-P-C4' energy: -54.306 flat angles P-C4'-P energy: -41.711 tors. eta vs tors. theta energy: -60.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -791.111327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.111327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.111327 (E_RNA) where: Base-Base interactions energy: -541.129 where: short stacking energy: -234.738 Base-Backbone interact. energy: -1.437 local terms energy: -248.545489 where: bonds (distance) C4'-P energy: -53.428 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -52.076 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -68.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -709.792385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.792385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.792385 (E_RNA) where: Base-Base interactions energy: -457.992 where: short stacking energy: -234.219 Base-Backbone interact. energy: -1.058 local terms energy: -250.742589 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -59.653 flat angles P-C4'-P energy: -39.753 tors. eta vs tors. theta energy: -62.429 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: 225 Temperature: 1.150000 Total energy: -550.055329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.055329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.055329 (E_RNA) where: Base-Base interactions energy: -327.910 where: short stacking energy: -175.691 Base-Backbone interact. energy: -1.003 local terms energy: -221.142371 where: bonds (distance) C4'-P energy: -51.162 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -36.764 tors. eta vs tors. theta energy: -39.768 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: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -531.231183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.231183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.231183 (E_RNA) where: Base-Base interactions energy: -331.010 where: short stacking energy: -160.434 Base-Backbone interact. energy: -0.220 local terms energy: -200.000887 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -52.165 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -507.089163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.089163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.089163 (E_RNA) where: Base-Base interactions energy: -305.606 where: short stacking energy: -153.697 Base-Backbone interact. energy: 0.761 local terms energy: -202.244174 where: bonds (distance) C4'-P energy: -52.062 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -52.546 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -375.617679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.617679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.617679 (E_RNA) where: Base-Base interactions energy: -187.468 where: short stacking energy: -111.203 Base-Backbone interact. energy: 0.096 local terms energy: -188.245596 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -53.202 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -20.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -262.331464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.331464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.331464 (E_RNA) where: Base-Base interactions energy: -112.198 where: short stacking energy: -89.026 Base-Backbone interact. energy: 0.458 local terms energy: -150.591242 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: 8.231 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: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -944.288324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.288324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.288324 (E_RNA) where: Base-Base interactions energy: -634.225 where: short stacking energy: -280.645 Base-Backbone interact. energy: -1.550 local terms energy: -308.513989 where: bonds (distance) C4'-P energy: -49.365 bonds (distance) P-C4' energy: -53.231 flat angles C4'-P-C4' energy: -68.026 flat angles P-C4'-P energy: -45.286 tors. eta vs tors. theta energy: -92.606 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: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -901.911621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.911621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.911621 (E_RNA) where: Base-Base interactions energy: -601.532 where: short stacking energy: -280.872 Base-Backbone interact. energy: -1.904 local terms energy: -298.475604 where: bonds (distance) C4'-P energy: -53.194 bonds (distance) P-C4' energy: -54.393 flat angles C4'-P-C4' energy: -61.828 flat angles P-C4'-P energy: -43.712 tors. eta vs tors. theta energy: -85.349 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: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -854.466640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.466640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.466640 (E_RNA) where: Base-Base interactions energy: -588.727 where: short stacking energy: -237.547 Base-Backbone interact. energy: 0.424 local terms energy: -266.163727 where: bonds (distance) C4'-P energy: -53.236 bonds (distance) P-C4' energy: -56.548 flat angles C4'-P-C4' energy: -64.595 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -65.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -783.794213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.794213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.794213 (E_RNA) where: Base-Base interactions energy: -518.775 where: short stacking energy: -210.875 Base-Backbone interact. energy: -0.882 local terms energy: -264.137130 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -59.943 flat angles C4'-P-C4' energy: -56.731 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -70.740 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: 226 Temperature: 1.100000 Total energy: -709.932936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.932936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.932936 (E_RNA) where: Base-Base interactions energy: -456.117 where: short stacking energy: -231.784 Base-Backbone interact. energy: -2.029 local terms energy: -251.786571 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -53.008 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -38.747 tors. eta vs tors. theta energy: -61.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -563.830491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.830491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.830491 (E_RNA) where: Base-Base interactions energy: -322.232 where: short stacking energy: -174.920 Base-Backbone interact. energy: -0.396 local terms energy: -241.202450 where: bonds (distance) C4'-P energy: -50.366 bonds (distance) P-C4' energy: -57.720 flat angles C4'-P-C4' energy: -56.720 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -43.744 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: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -548.973896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.973896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.973896 (E_RNA) where: Base-Base interactions energy: -337.450 where: short stacking energy: -175.861 Base-Backbone interact. energy: 0.928 local terms energy: -212.452227 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -50.106 flat angles C4'-P-C4' energy: -54.539 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -552.479173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.479173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.479173 (E_RNA) where: Base-Base interactions energy: -331.238 where: short stacking energy: -150.424 Base-Backbone interact. energy: -1.005 local terms energy: -220.236594 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -56.553 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -34.937 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: 226 Temperature: 1.300000 Total energy: -376.142488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.142488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.142488 (E_RNA) where: Base-Base interactions energy: -189.585 where: short stacking energy: -93.630 Base-Backbone interact. energy: -1.136 local terms energy: -185.422179 where: bonds (distance) C4'-P energy: -54.203 bonds (distance) P-C4' energy: -50.887 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -5.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -236.958892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.958892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.958892 (E_RNA) where: Base-Base interactions energy: -77.847 where: short stacking energy: -58.677 Base-Backbone interact. energy: -0.027 local terms energy: -159.084775 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: 2.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -964.346973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.346973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.346973 (E_RNA) where: Base-Base interactions energy: -654.816 where: short stacking energy: -294.840 Base-Backbone interact. energy: -1.247 local terms energy: -308.283754 where: bonds (distance) C4'-P energy: -54.213 bonds (distance) P-C4' energy: -55.228 flat angles C4'-P-C4' energy: -64.746 flat angles P-C4'-P energy: -44.099 tors. eta vs tors. theta energy: -89.998 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: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -885.727134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.727134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.727134 (E_RNA) where: Base-Base interactions energy: -591.691 where: short stacking energy: -273.300 Base-Backbone interact. energy: -1.297 local terms energy: -292.739682 where: bonds (distance) C4'-P energy: -56.684 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -63.329 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -84.457 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: 227 Temperature: 1.000000 Total energy: -860.192520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.192520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.192520 (E_RNA) where: Base-Base interactions energy: -598.373 where: short stacking energy: -232.448 Base-Backbone interact. energy: -2.840 local terms energy: -258.979602 where: bonds (distance) C4'-P energy: -51.192 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -58.855 flat angles P-C4'-P energy: -40.619 tors. eta vs tors. theta energy: -64.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -814.263184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.263184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.263184 (E_RNA) where: Base-Base interactions energy: -548.771 where: short stacking energy: -246.772 Base-Backbone interact. energy: -0.188 local terms energy: -265.303974 where: bonds (distance) C4'-P energy: -51.740 bonds (distance) P-C4' energy: -56.472 flat angles C4'-P-C4' energy: -58.918 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -70.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -677.535107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.535107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.535107 (E_RNA) where: Base-Base interactions energy: -437.897 where: short stacking energy: -191.118 Base-Backbone interact. energy: 2.876 local terms energy: -242.514077 where: bonds (distance) C4'-P energy: -55.999 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -542.753495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.753495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.753495 (E_RNA) where: Base-Base interactions energy: -317.283 where: short stacking energy: -183.613 Base-Backbone interact. energy: -0.524 local terms energy: -224.946834 where: bonds (distance) C4'-P energy: -53.190 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -55.077 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -567.689863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.689863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.689863 (E_RNA) where: Base-Base interactions energy: -378.096 where: short stacking energy: -199.715 Base-Backbone interact. energy: -1.077 local terms energy: -188.516822 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -507.430634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.430634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.430634 (E_RNA) where: Base-Base interactions energy: -320.691 where: short stacking energy: -156.876 Base-Backbone interact. energy: -0.470 local terms energy: -186.269786 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -31.531 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: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -378.952193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.952193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.952193 (E_RNA) where: Base-Base interactions energy: -228.844 where: short stacking energy: -108.960 Base-Backbone interact. energy: -0.621 local terms energy: -149.487498 where: bonds (distance) C4'-P energy: -54.194 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -10.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -239.412511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.412511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.412511 (E_RNA) where: Base-Base interactions energy: -100.329 where: short stacking energy: -62.254 Base-Backbone interact. energy: -3.309 local terms energy: -135.774564 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -45.706 flat angles P-C4'-P energy: -21.035 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: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -947.051923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.051923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.051923 (E_RNA) where: Base-Base interactions energy: -636.620 where: short stacking energy: -293.874 Base-Backbone interact. energy: -1.020 local terms energy: -309.411441 where: bonds (distance) C4'-P energy: -53.264 bonds (distance) P-C4' energy: -55.936 flat angles C4'-P-C4' energy: -63.410 flat angles P-C4'-P energy: -42.726 tors. eta vs tors. theta energy: -94.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -889.841820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.841820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.841820 (E_RNA) where: Base-Base interactions energy: -606.649 where: short stacking energy: -278.370 Base-Backbone interact. energy: -1.509 local terms energy: -281.683734 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -64.753 flat angles C4'-P-C4' energy: -58.899 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -74.776 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: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -843.124788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.124788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.124788 (E_RNA) where: Base-Base interactions energy: -582.944 where: short stacking energy: -241.947 Base-Backbone interact. energy: -2.295 local terms energy: -257.885693 where: bonds (distance) C4'-P energy: -50.870 bonds (distance) P-C4' energy: -55.871 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -61.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -859.353491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.353491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.353491 (E_RNA) where: Base-Base interactions energy: -580.711 where: short stacking energy: -248.542 Base-Backbone interact. energy: -1.917 local terms energy: -276.725633 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -52.992 flat angles C4'-P-C4' energy: -59.720 flat angles P-C4'-P energy: -38.608 tors. eta vs tors. theta energy: -76.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -674.512960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.512960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.512960 (E_RNA) where: Base-Base interactions energy: -441.986 where: short stacking energy: -206.554 Base-Backbone interact. energy: 1.837 local terms energy: -234.363790 where: bonds (distance) C4'-P energy: -52.241 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -53.378 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: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -546.440845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.440845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.440845 (E_RNA) where: Base-Base interactions energy: -320.252 where: short stacking energy: -173.979 Base-Backbone interact. energy: 1.278 local terms energy: -227.466615 where: bonds (distance) C4'-P energy: -50.223 bonds (distance) P-C4' energy: -56.051 flat angles C4'-P-C4' energy: -57.894 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -595.730909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.730909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.730909 (E_RNA) where: Base-Base interactions energy: -379.546 where: short stacking energy: -187.992 Base-Backbone interact. energy: 0.172 local terms energy: -216.357101 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -50.956 flat angles C4'-P-C4' energy: -50.774 flat angles P-C4'-P energy: -29.965 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: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -479.873624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.873624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.873624 (E_RNA) where: Base-Base interactions energy: -281.291 where: short stacking energy: -154.626 Base-Backbone interact. energy: 4.454 local terms energy: -203.037376 where: bonds (distance) C4'-P energy: -50.045 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -45.570 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -27.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -400.357564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.357564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.357564 (E_RNA) where: Base-Base interactions energy: -226.794 where: short stacking energy: -126.368 Base-Backbone interact. energy: -0.603 local terms energy: -172.960484 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -16.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -234.944693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.944693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.944693 (E_RNA) where: Base-Base interactions energy: -92.562 where: short stacking energy: -71.227 Base-Backbone interact. energy: 0.251 local terms energy: -142.633926 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -53.457 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: 9.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -952.649271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.649271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.649271 (E_RNA) where: Base-Base interactions energy: -648.685 where: short stacking energy: -278.389 Base-Backbone interact. energy: -2.306 local terms energy: -301.658422 where: bonds (distance) C4'-P energy: -55.226 bonds (distance) P-C4' energy: -57.223 flat angles C4'-P-C4' energy: -60.839 flat angles P-C4'-P energy: -45.789 tors. eta vs tors. theta energy: -82.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -889.442428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.442428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.442428 (E_RNA) where: Base-Base interactions energy: -602.562 where: short stacking energy: -270.658 Base-Backbone interact. energy: 1.968 local terms energy: -288.847825 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -60.034 flat angles C4'-P-C4' energy: -60.274 flat angles P-C4'-P energy: -40.483 tors. eta vs tors. theta energy: -80.882 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: 229 Temperature: 1.000000 Total energy: -857.835866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.835866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.835866 (E_RNA) where: Base-Base interactions energy: -593.613 where: short stacking energy: -248.509 Base-Backbone interact. energy: -3.337 local terms energy: -260.885899 where: bonds (distance) C4'-P energy: -55.593 bonds (distance) P-C4' energy: -52.142 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -68.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -808.245061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.245061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.245061 (E_RNA) where: Base-Base interactions energy: -536.272 where: short stacking energy: -237.790 Base-Backbone interact. energy: -0.964 local terms energy: -271.009538 where: bonds (distance) C4'-P energy: -55.698 bonds (distance) P-C4' energy: -55.484 flat angles C4'-P-C4' energy: -61.094 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -66.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -691.811923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.811923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.811923 (E_RNA) where: Base-Base interactions energy: -441.744 where: short stacking energy: -210.345 Base-Backbone interact. energy: -0.054 local terms energy: -250.014316 where: bonds (distance) C4'-P energy: -51.251 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -56.899 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -591.958250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.958250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.958250 (E_RNA) where: Base-Base interactions energy: -364.963 where: short stacking energy: -166.052 Base-Backbone interact. energy: -0.814 local terms energy: -226.181027 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -53.393 flat angles C4'-P-C4' energy: -51.078 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -516.253508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.253508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.253508 (E_RNA) where: Base-Base interactions energy: -318.441 where: short stacking energy: -169.462 Base-Backbone interact. energy: -0.556 local terms energy: -197.256693 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -46.070 flat angles C4'-P-C4' energy: -49.928 flat angles P-C4'-P energy: -33.523 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: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -473.457530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.457530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.457530 (E_RNA) where: Base-Base interactions energy: -279.444 where: short stacking energy: -145.035 Base-Backbone interact. energy: -0.846 local terms energy: -193.167589 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -19.214 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: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -385.296290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.296290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.296290 (E_RNA) where: Base-Base interactions energy: -210.236 where: short stacking energy: -118.393 Base-Backbone interact. energy: 3.017 local terms energy: -178.077178 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -7.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -249.132262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.132262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.132262 (E_RNA) where: Base-Base interactions energy: -112.476 where: short stacking energy: -88.359 Base-Backbone interact. energy: 0.698 local terms energy: -137.354393 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -4.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -936.250759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.250759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.250759 (E_RNA) where: Base-Base interactions energy: -619.577 where: short stacking energy: -255.874 Base-Backbone interact. energy: -0.652 local terms energy: -316.021526 where: bonds (distance) C4'-P energy: -57.931 bonds (distance) P-C4' energy: -65.447 flat angles C4'-P-C4' energy: -63.639 flat angles P-C4'-P energy: -40.450 tors. eta vs tors. theta energy: -88.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -892.803945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.803945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.803945 (E_RNA) where: Base-Base interactions energy: -605.830 where: short stacking energy: -274.794 Base-Backbone interact. energy: -2.425 local terms energy: -284.549635 where: bonds (distance) C4'-P energy: -50.834 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -62.739 flat angles P-C4'-P energy: -37.592 tors. eta vs tors. theta energy: -82.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -823.949708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.949708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.949708 (E_RNA) where: Base-Base interactions energy: -551.771 where: short stacking energy: -227.221 Base-Backbone interact. energy: -1.635 local terms energy: -270.543311 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -55.813 flat angles C4'-P-C4' energy: -63.021 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -64.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -797.008062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.008062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.008062 (E_RNA) where: Base-Base interactions energy: -537.436 where: short stacking energy: -231.024 Base-Backbone interact. energy: 1.518 local terms energy: -261.090273 where: bonds (distance) C4'-P energy: -50.462 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -65.700 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -61.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -678.365101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.365101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.365101 (E_RNA) where: Base-Base interactions energy: -431.612 where: short stacking energy: -203.182 Base-Backbone interact. energy: -2.657 local terms energy: -244.095893 where: bonds (distance) C4'-P energy: -52.204 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -51.985 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -55.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -590.724316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.724316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.724316 (E_RNA) where: Base-Base interactions energy: -361.214 where: short stacking energy: -181.731 Base-Backbone interact. energy: 3.386 local terms energy: -232.896052 where: bonds (distance) C4'-P energy: -50.537 bonds (distance) P-C4' energy: -52.394 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -36.377 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: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -543.612291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.612291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.612291 (E_RNA) where: Base-Base interactions energy: -307.791 where: short stacking energy: -166.736 Base-Backbone interact. energy: -1.603 local terms energy: -234.219038 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -52.261 flat angles C4'-P-C4' energy: -52.587 flat angles P-C4'-P energy: -43.580 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -461.218397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.218397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.218397 (E_RNA) where: Base-Base interactions energy: -269.591 where: short stacking energy: -135.908 Base-Backbone interact. energy: -1.220 local terms energy: -190.407773 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -27.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -418.770069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.770069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.770069 (E_RNA) where: Base-Base interactions energy: -218.749 where: short stacking energy: -129.533 Base-Backbone interact. energy: -0.716 local terms energy: -199.305230 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -28.026 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: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -228.231156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.231156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.231156 (E_RNA) where: Base-Base interactions energy: -94.541 where: short stacking energy: -75.446 Base-Backbone interact. energy: 2.411 local terms energy: -136.101294 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: 5.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -937.389969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.389969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.389969 (E_RNA) where: Base-Base interactions energy: -636.796 where: short stacking energy: -277.157 Base-Backbone interact. energy: -1.638 local terms energy: -298.955288 where: bonds (distance) C4'-P energy: -52.957 bonds (distance) P-C4' energy: -58.733 flat angles C4'-P-C4' energy: -60.538 flat angles P-C4'-P energy: -43.442 tors. eta vs tors. theta energy: -83.286 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: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -895.727116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.727116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.727116 (E_RNA) where: Base-Base interactions energy: -602.378 where: short stacking energy: -262.953 Base-Backbone interact. energy: 1.610 local terms energy: -294.958407 where: bonds (distance) C4'-P energy: -55.038 bonds (distance) P-C4' energy: -56.782 flat angles C4'-P-C4' energy: -61.798 flat angles P-C4'-P energy: -44.102 tors. eta vs tors. theta energy: -77.239 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: 231 Temperature: 1.000000 Total energy: -815.485197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.485197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.485197 (E_RNA) where: Base-Base interactions energy: -552.090 where: short stacking energy: -221.252 Base-Backbone interact. energy: -0.524 local terms energy: -262.871608 where: bonds (distance) C4'-P energy: -67.460 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -53.863 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -59.741 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: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -827.623711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.623711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.623711 (E_RNA) where: Base-Base interactions energy: -565.999 where: short stacking energy: -244.158 Base-Backbone interact. energy: -0.375 local terms energy: -261.250401 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -53.209 flat angles C4'-P-C4' energy: -68.219 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -78.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -733.218515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.218515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.218515 (E_RNA) where: Base-Base interactions energy: -467.970 where: short stacking energy: -234.027 Base-Backbone interact. energy: -0.865 local terms energy: -264.382711 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -64.786 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -71.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -624.368404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.368404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.368404 (E_RNA) where: Base-Base interactions energy: -395.202 where: short stacking energy: -192.955 Base-Backbone interact. energy: -1.525 local terms energy: -227.641195 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -47.899 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -29.474 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: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -531.412873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.412873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.412873 (E_RNA) where: Base-Base interactions energy: -337.662 where: short stacking energy: -172.914 Base-Backbone interact. energy: -1.449 local terms energy: -192.302132 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -51.152 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -42.017 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: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -454.405061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.405061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.405061 (E_RNA) where: Base-Base interactions energy: -252.146 where: short stacking energy: -134.869 Base-Backbone interact. energy: -0.787 local terms energy: -201.472377 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -40.885 tors. eta vs tors. theta energy: -24.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -376.684935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.684935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.684935 (E_RNA) where: Base-Base interactions energy: -208.251 where: short stacking energy: -115.801 Base-Backbone interact. energy: -1.143 local terms energy: -167.290977 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -14.158 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: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -235.350924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.350924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.350924 (E_RNA) where: Base-Base interactions energy: -89.393 where: short stacking energy: -74.651 Base-Backbone interact. energy: -1.041 local terms energy: -144.917535 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -49.695 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: 3.662 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: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -937.824916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.824916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.824916 (E_RNA) where: Base-Base interactions energy: -646.811 where: short stacking energy: -263.717 Base-Backbone interact. energy: -0.962 local terms energy: -290.051492 where: bonds (distance) C4'-P energy: -56.944 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -59.173 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -83.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -884.980122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.980122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.980122 (E_RNA) where: Base-Base interactions energy: -585.510 where: short stacking energy: -266.510 Base-Backbone interact. energy: -0.212 local terms energy: -299.258079 where: bonds (distance) C4'-P energy: -47.961 bonds (distance) P-C4' energy: -62.752 flat angles C4'-P-C4' energy: -68.179 flat angles P-C4'-P energy: -40.838 tors. eta vs tors. theta energy: -79.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -822.390282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.390282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.390282 (E_RNA) where: Base-Base interactions energy: -553.771 where: short stacking energy: -234.182 Base-Backbone interact. energy: -2.694 local terms energy: -265.925451 where: bonds (distance) C4'-P energy: -53.104 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -60.273 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -65.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -838.627586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.627586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.627586 (E_RNA) where: Base-Base interactions energy: -556.500 where: short stacking energy: -249.756 Base-Backbone interact. energy: -0.904 local terms energy: -281.223151 where: bonds (distance) C4'-P energy: -57.877 bonds (distance) P-C4' energy: -56.467 flat angles C4'-P-C4' energy: -56.577 flat angles P-C4'-P energy: -39.905 tors. eta vs tors. theta energy: -70.396 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: 232 Temperature: 1.100000 Total energy: -713.869187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.869187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.869187 (E_RNA) where: Base-Base interactions energy: -448.173 where: short stacking energy: -215.176 Base-Backbone interact. energy: -1.389 local terms energy: -264.307368 where: bonds (distance) C4'-P energy: -50.649 bonds (distance) P-C4' energy: -58.847 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -45.178 tors. eta vs tors. theta energy: -58.393 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: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -622.607204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.607204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.607204 (E_RNA) where: Base-Base interactions energy: -387.416 where: short stacking energy: -186.312 Base-Backbone interact. energy: -0.757 local terms energy: -234.434565 where: bonds (distance) C4'-P energy: -51.794 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -55.981 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -556.879487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.879487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.879487 (E_RNA) where: Base-Base interactions energy: -346.777 where: short stacking energy: -165.270 Base-Backbone interact. energy: 3.320 local terms energy: -213.421525 where: bonds (distance) C4'-P energy: -55.902 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -463.877215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.877215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.877215 (E_RNA) where: Base-Base interactions energy: -265.226 where: short stacking energy: -149.930 Base-Backbone interact. energy: 0.597 local terms energy: -199.248110 where: bonds (distance) C4'-P energy: -41.102 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -27.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -404.182335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.182335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.182335 (E_RNA) where: Base-Base interactions energy: -220.477 where: short stacking energy: -118.218 Base-Backbone interact. energy: -0.127 local terms energy: -183.578509 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -52.851 flat angles C4'-P-C4' energy: -49.076 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -13.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -228.068393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.068393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.068393 (E_RNA) where: Base-Base interactions energy: -71.639 where: short stacking energy: -66.974 Base-Backbone interact. energy: -0.197 local terms energy: -156.232280 where: bonds (distance) C4'-P energy: -49.399 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: 7.228 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: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -950.855370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.855370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.855370 (E_RNA) where: Base-Base interactions energy: -648.664 where: short stacking energy: -281.554 Base-Backbone interact. energy: -1.283 local terms energy: -300.907887 where: bonds (distance) C4'-P energy: -50.986 bonds (distance) P-C4' energy: -58.129 flat angles C4'-P-C4' energy: -61.804 flat angles P-C4'-P energy: -40.937 tors. eta vs tors. theta energy: -89.052 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: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -874.840068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.840068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.840068 (E_RNA) where: Base-Base interactions energy: -603.397 where: short stacking energy: -258.579 Base-Backbone interact. energy: -0.728 local terms energy: -270.714640 where: bonds (distance) C4'-P energy: -53.395 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -56.750 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -72.323 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: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -856.126661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.126661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.126661 (E_RNA) where: Base-Base interactions energy: -580.116 where: short stacking energy: -232.315 Base-Backbone interact. energy: -1.035 local terms energy: -274.974993 where: bonds (distance) C4'-P energy: -54.215 bonds (distance) P-C4' energy: -55.237 flat angles C4'-P-C4' energy: -63.252 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -64.077 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: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -826.102041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.102041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.102041 (E_RNA) where: Base-Base interactions energy: -555.860 where: short stacking energy: -242.958 Base-Backbone interact. energy: 0.303 local terms energy: -270.545328 where: bonds (distance) C4'-P energy: -53.824 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -74.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -700.873403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.873403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.873403 (E_RNA) where: Base-Base interactions energy: -447.594 where: short stacking energy: -237.310 Base-Backbone interact. energy: 2.735 local terms energy: -256.013857 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -52.185 flat angles C4'-P-C4' energy: -55.628 flat angles P-C4'-P energy: -40.518 tors. eta vs tors. theta energy: -67.585 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: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -641.911151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.911151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.911151 (E_RNA) where: Base-Base interactions energy: -397.694 where: short stacking energy: -209.017 Base-Backbone interact. energy: -0.463 local terms energy: -243.754099 where: bonds (distance) C4'-P energy: -54.669 bonds (distance) P-C4' energy: -52.623 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -54.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -527.180098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.180098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.180098 (E_RNA) where: Base-Base interactions energy: -298.777 where: short stacking energy: -161.787 Base-Backbone interact. energy: -0.926 local terms energy: -227.477568 where: bonds (distance) C4'-P energy: -57.498 bonds (distance) P-C4' energy: -50.971 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -414.414024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.414024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.414024 (E_RNA) where: Base-Base interactions energy: -208.187 where: short stacking energy: -117.261 Base-Backbone interact. energy: 2.266 local terms energy: -208.493357 where: bonds (distance) C4'-P energy: -61.763 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -38.682 tors. eta vs tors. theta energy: -17.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -411.015860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.015860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.015860 (E_RNA) where: Base-Base interactions energy: -229.292 where: short stacking energy: -137.772 Base-Backbone interact. energy: -0.686 local terms energy: -181.037515 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -24.638 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: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -230.925018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.925018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.925018 (E_RNA) where: Base-Base interactions energy: -79.764 where: short stacking energy: -64.739 Base-Backbone interact. energy: 1.108 local terms energy: -152.269367 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: 7.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -957.281598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.281598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.281598 (E_RNA) where: Base-Base interactions energy: -648.054 where: short stacking energy: -280.514 Base-Backbone interact. energy: -0.707 local terms energy: -308.519937 where: bonds (distance) C4'-P energy: -54.890 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -63.036 flat angles P-C4'-P energy: -48.324 tors. eta vs tors. theta energy: -89.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -885.276699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.276699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.276699 (E_RNA) where: Base-Base interactions energy: -587.244 where: short stacking energy: -257.814 Base-Backbone interact. energy: -1.416 local terms energy: -296.616985 where: bonds (distance) C4'-P energy: -54.709 bonds (distance) P-C4' energy: -58.419 flat angles C4'-P-C4' energy: -58.810 flat angles P-C4'-P energy: -43.855 tors. eta vs tors. theta energy: -80.824 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: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -854.499548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.499548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.499548 (E_RNA) where: Base-Base interactions energy: -566.849 where: short stacking energy: -247.834 Base-Backbone interact. energy: -0.366 local terms energy: -287.284595 where: bonds (distance) C4'-P energy: -50.995 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -64.495 flat angles P-C4'-P energy: -40.015 tors. eta vs tors. theta energy: -76.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -819.312568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.312568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.312568 (E_RNA) where: Base-Base interactions energy: -574.373 where: short stacking energy: -228.074 Base-Backbone interact. energy: -1.537 local terms energy: -243.402521 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -52.180 flat angles C4'-P-C4' energy: -56.831 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -56.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -694.591382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.591382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.591382 (E_RNA) where: Base-Base interactions energy: -442.008 where: short stacking energy: -222.974 Base-Backbone interact. energy: -1.863 local terms energy: -250.720152 where: bonds (distance) C4'-P energy: -54.529 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -55.536 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -67.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -639.205903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.205903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.205903 (E_RNA) where: Base-Base interactions energy: -402.444 where: short stacking energy: -198.370 Base-Backbone interact. energy: 0.180 local terms energy: -236.941832 where: bonds (distance) C4'-P energy: -50.966 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -531.096188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.096188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.096188 (E_RNA) where: Base-Base interactions energy: -311.460 where: short stacking energy: -150.492 Base-Backbone interact. energy: -1.952 local terms energy: -217.684755 where: bonds (distance) C4'-P energy: -54.016 bonds (distance) P-C4' energy: -55.981 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -30.954 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: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -426.701865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.701865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.701865 (E_RNA) where: Base-Base interactions energy: -224.852 where: short stacking energy: -125.296 Base-Backbone interact. energy: 2.313 local terms energy: -204.162771 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -26.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -419.777460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.777460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.777460 (E_RNA) where: Base-Base interactions energy: -238.352 where: short stacking energy: -126.499 Base-Backbone interact. energy: 1.588 local terms energy: -183.012849 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -228.318410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.318410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.318410 (E_RNA) where: Base-Base interactions energy: -78.277 where: short stacking energy: -65.266 Base-Backbone interact. energy: -2.126 local terms energy: -147.915336 where: bonds (distance) C4'-P energy: -51.885 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: 7.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -969.309520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.309520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.309520 (E_RNA) where: Base-Base interactions energy: -672.077 where: short stacking energy: -289.676 Base-Backbone interact. energy: -1.748 local terms energy: -295.484319 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -55.003 flat angles C4'-P-C4' energy: -62.598 flat angles P-C4'-P energy: -45.477 tors. eta vs tors. theta energy: -89.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -890.773439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.773439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.773439 (E_RNA) where: Base-Base interactions energy: -588.350 where: short stacking energy: -257.722 Base-Backbone interact. energy: -2.863 local terms energy: -299.559954 where: bonds (distance) C4'-P energy: -61.108 bonds (distance) P-C4' energy: -59.226 flat angles C4'-P-C4' energy: -66.252 flat angles P-C4'-P energy: -41.444 tors. eta vs tors. theta energy: -71.530 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: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -860.884581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.884581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.884581 (E_RNA) where: Base-Base interactions energy: -561.048 where: short stacking energy: -256.273 Base-Backbone interact. energy: 1.945 local terms energy: -301.781404 where: bonds (distance) C4'-P energy: -58.413 bonds (distance) P-C4' energy: -63.967 flat angles C4'-P-C4' energy: -63.673 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -77.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -836.973965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.973965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.973965 (E_RNA) where: Base-Base interactions energy: -573.586 where: short stacking energy: -217.874 Base-Backbone interact. energy: -2.296 local terms energy: -261.091926 where: bonds (distance) C4'-P energy: -51.655 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -42.798 tors. eta vs tors. theta energy: -66.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -694.226214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.226214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.226214 (E_RNA) where: Base-Base interactions energy: -451.310 where: short stacking energy: -206.599 Base-Backbone interact. energy: -1.840 local terms energy: -241.076203 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -59.659 flat angles C4'-P-C4' energy: -54.554 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -657.953460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.953460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.953460 (E_RNA) where: Base-Base interactions energy: -432.431 where: short stacking energy: -197.423 Base-Backbone interact. energy: 2.967 local terms energy: -228.489517 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -37.734 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: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -563.718488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.718488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.718488 (E_RNA) where: Base-Base interactions energy: -339.967 where: short stacking energy: -157.537 Base-Backbone interact. energy: 1.159 local terms energy: -224.910002 where: bonds (distance) C4'-P energy: -51.627 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -53.299 flat angles P-C4'-P energy: -31.644 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: 235 Temperature: 1.250000 Total energy: -440.276236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.276236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.276236 (E_RNA) where: Base-Base interactions energy: -244.486 where: short stacking energy: -110.829 Base-Backbone interact. energy: 0.253 local terms energy: -196.043077 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -54.130 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -14.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -379.040873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.040873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.040873 (E_RNA) where: Base-Base interactions energy: -206.638 where: short stacking energy: -104.510 Base-Backbone interact. energy: -1.601 local terms energy: -170.802397 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -56.375 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -8.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -232.254291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.254291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.254291 (E_RNA) where: Base-Base interactions energy: -82.721 where: short stacking energy: -68.046 Base-Backbone interact. energy: -2.389 local terms energy: -147.144542 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: 7.186 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: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -936.275668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.275668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.275668 (E_RNA) where: Base-Base interactions energy: -633.459 where: short stacking energy: -292.506 Base-Backbone interact. energy: -0.305 local terms energy: -302.511752 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -63.985 flat angles C4'-P-C4' energy: -61.728 flat angles P-C4'-P energy: -43.295 tors. eta vs tors. theta energy: -89.846 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: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -854.764179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.764179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.764179 (E_RNA) where: Base-Base interactions energy: -566.077 where: short stacking energy: -243.517 Base-Backbone interact. energy: 1.254 local terms energy: -289.941482 where: bonds (distance) C4'-P energy: -60.356 bonds (distance) P-C4' energy: -54.115 flat angles C4'-P-C4' energy: -61.539 flat angles P-C4'-P energy: -41.218 tors. eta vs tors. theta energy: -72.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -852.935660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.935660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.935660 (E_RNA) where: Base-Base interactions energy: -574.346 where: short stacking energy: -260.079 Base-Backbone interact. energy: -0.533 local terms energy: -278.056188 where: bonds (distance) C4'-P energy: -55.882 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -54.592 flat angles P-C4'-P energy: -43.371 tors. eta vs tors. theta energy: -75.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -834.779314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.779314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.779314 (E_RNA) where: Base-Base interactions energy: -600.850 where: short stacking energy: -222.603 Base-Backbone interact. energy: -0.522 local terms energy: -233.406567 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -61.854 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: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -693.591905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.591905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.591905 (E_RNA) where: Base-Base interactions energy: -443.988 where: short stacking energy: -222.436 Base-Backbone interact. energy: -1.125 local terms energy: -248.479627 where: bonds (distance) C4'-P energy: -49.278 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -56.407 flat angles P-C4'-P energy: -38.336 tors. eta vs tors. theta energy: -59.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -626.407640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.407640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.407640 (E_RNA) where: Base-Base interactions energy: -404.720 where: short stacking energy: -214.118 Base-Backbone interact. energy: -1.106 local terms energy: -220.581413 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -55.202 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -525.962083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.962083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.962083 (E_RNA) where: Base-Base interactions energy: -331.114 where: short stacking energy: -177.758 Base-Backbone interact. energy: 1.811 local terms energy: -196.659103 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -452.007697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.007697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.007697 (E_RNA) where: Base-Base interactions energy: -262.046 where: short stacking energy: -118.439 Base-Backbone interact. energy: -1.858 local terms energy: -188.104041 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -55.206 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -20.903 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: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -365.848266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.848266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.848266 (E_RNA) where: Base-Base interactions energy: -188.355 where: short stacking energy: -111.061 Base-Backbone interact. energy: 0.720 local terms energy: -178.213328 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -53.558 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -18.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -226.658522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.658522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.658522 (E_RNA) where: Base-Base interactions energy: -70.514 where: short stacking energy: -57.760 Base-Backbone interact. energy: -0.887 local terms energy: -155.258003 where: bonds (distance) C4'-P energy: -48.317 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: 2.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -981.029979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.029979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.029979 (E_RNA) where: Base-Base interactions energy: -669.629 where: short stacking energy: -298.298 Base-Backbone interact. energy: -0.863 local terms energy: -310.538651 where: bonds (distance) C4'-P energy: -58.414 bonds (distance) P-C4' energy: -52.700 flat angles C4'-P-C4' energy: -60.622 flat angles P-C4'-P energy: -51.554 tors. eta vs tors. theta energy: -87.248 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: 237 Temperature: 0.950000 Total energy: -892.602729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.602729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.602729 (E_RNA) where: Base-Base interactions energy: -588.710 where: short stacking energy: -271.697 Base-Backbone interact. energy: -0.448 local terms energy: -303.445504 where: bonds (distance) C4'-P energy: -58.663 bonds (distance) P-C4' energy: -61.038 flat angles C4'-P-C4' energy: -62.226 flat angles P-C4'-P energy: -43.433 tors. eta vs tors. theta energy: -78.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -848.511191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.511191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.511191 (E_RNA) where: Base-Base interactions energy: -560.425 where: short stacking energy: -263.353 Base-Backbone interact. energy: -0.905 local terms energy: -287.180825 where: bonds (distance) C4'-P energy: -59.848 bonds (distance) P-C4' energy: -53.522 flat angles C4'-P-C4' energy: -60.139 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -74.736 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: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -824.525306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.525306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.525306 (E_RNA) where: Base-Base interactions energy: -584.802 where: short stacking energy: -223.169 Base-Backbone interact. energy: -1.326 local terms energy: -238.397528 where: bonds (distance) C4'-P energy: -53.707 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -57.926 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: 237 Temperature: 1.100000 Total energy: -706.399679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.399679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.399679 (E_RNA) where: Base-Base interactions energy: -439.124 where: short stacking energy: -216.549 Base-Backbone interact. energy: -0.800 local terms energy: -266.475622 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -52.454 flat angles C4'-P-C4' energy: -56.885 flat angles P-C4'-P energy: -40.159 tors. eta vs tors. theta energy: -64.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -621.265984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.265984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.265984 (E_RNA) where: Base-Base interactions energy: -391.529 where: short stacking energy: -199.660 Base-Backbone interact. energy: -1.043 local terms energy: -228.693892 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -48.351 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -523.810986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.810986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.810986 (E_RNA) where: Base-Base interactions energy: -317.958 where: short stacking energy: -168.327 Base-Backbone interact. energy: -2.293 local terms energy: -203.560399 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -55.418 flat angles C4'-P-C4' energy: -49.642 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -28.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -479.242497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.242497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.242497 (E_RNA) where: Base-Base interactions energy: -280.061 where: short stacking energy: -146.208 Base-Backbone interact. energy: -0.292 local terms energy: -198.889611 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -53.126 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -25.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -395.242768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.242768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.242768 (E_RNA) where: Base-Base interactions energy: -223.461 where: short stacking energy: -120.210 Base-Backbone interact. energy: -0.778 local terms energy: -171.003928 where: bonds (distance) C4'-P energy: -48.300 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -4.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -256.881288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.881288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.881288 (E_RNA) where: Base-Base interactions energy: -93.766 where: short stacking energy: -89.941 Base-Backbone interact. energy: 0.367 local terms energy: -163.483160 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: 2.598 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: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -958.159172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.159172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.159172 (E_RNA) where: Base-Base interactions energy: -656.905 where: short stacking energy: -286.282 Base-Backbone interact. energy: -0.442 local terms energy: -300.812338 where: bonds (distance) C4'-P energy: -52.908 bonds (distance) P-C4' energy: -54.464 flat angles C4'-P-C4' energy: -64.012 flat angles P-C4'-P energy: -40.823 tors. eta vs tors. theta energy: -88.606 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: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -879.198844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.198844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.198844 (E_RNA) where: Base-Base interactions energy: -588.545 where: short stacking energy: -257.205 Base-Backbone interact. energy: -0.893 local terms energy: -289.760509 where: bonds (distance) C4'-P energy: -56.131 bonds (distance) P-C4' energy: -52.624 flat angles C4'-P-C4' energy: -64.080 flat angles P-C4'-P energy: -40.677 tors. eta vs tors. theta energy: -76.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -844.629419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.629419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.629419 (E_RNA) where: Base-Base interactions energy: -586.629 where: short stacking energy: -243.061 Base-Backbone interact. energy: -1.415 local terms energy: -256.585065 where: bonds (distance) C4'-P energy: -49.034 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -60.219 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -68.913 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: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -818.615444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.615444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.615444 (E_RNA) where: Base-Base interactions energy: -542.488 where: short stacking energy: -239.064 Base-Backbone interact. energy: -2.115 local terms energy: -274.012397 where: bonds (distance) C4'-P energy: -49.252 bonds (distance) P-C4' energy: -57.394 flat angles C4'-P-C4' energy: -61.423 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -66.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -714.991725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.991725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.991725 (E_RNA) where: Base-Base interactions energy: -449.156 where: short stacking energy: -240.600 Base-Backbone interact. energy: -1.967 local terms energy: -263.869315 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -57.332 flat angles C4'-P-C4' energy: -58.344 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -72.668 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: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -626.275006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.275006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.275006 (E_RNA) where: Base-Base interactions energy: -406.304 where: short stacking energy: -205.713 Base-Backbone interact. energy: 1.278 local terms energy: -221.248452 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -511.959258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.959258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.959258 (E_RNA) where: Base-Base interactions energy: -308.057 where: short stacking energy: -164.504 Base-Backbone interact. energy: 1.080 local terms energy: -204.981403 where: bonds (distance) C4'-P energy: -51.066 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -47.566 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -32.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -518.085365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.085365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.085365 (E_RNA) where: Base-Base interactions energy: -314.020 where: short stacking energy: -143.934 Base-Backbone interact. energy: -1.203 local terms energy: -202.861943 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -428.068556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.068556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.068556 (E_RNA) where: Base-Base interactions energy: -247.385 where: short stacking energy: -116.923 Base-Backbone interact. energy: -1.138 local terms energy: -179.546130 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -243.854213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.854213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.854213 (E_RNA) where: Base-Base interactions energy: -80.614 where: short stacking energy: -57.336 Base-Backbone interact. energy: -1.651 local terms energy: -161.589147 where: bonds (distance) C4'-P energy: -51.981 bonds (distance) P-C4' energy: -57.244 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -0.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -945.484262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.484262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.484262 (E_RNA) where: Base-Base interactions energy: -651.301 where: short stacking energy: -274.294 Base-Backbone interact. energy: -2.450 local terms energy: -291.732655 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -55.389 flat angles C4'-P-C4' energy: -59.731 flat angles P-C4'-P energy: -37.618 tors. eta vs tors. theta energy: -89.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -850.262818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.262818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.262818 (E_RNA) where: Base-Base interactions energy: -581.403 where: short stacking energy: -232.689 Base-Backbone interact. energy: -2.483 local terms energy: -266.377010 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -58.699 flat angles P-C4'-P energy: -45.465 tors. eta vs tors. theta energy: -69.831 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: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -875.658101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.658101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.658101 (E_RNA) where: Base-Base interactions energy: -602.112 where: short stacking energy: -266.586 Base-Backbone interact. energy: -0.264 local terms energy: -273.281704 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -59.844 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -80.454 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: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -774.606850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.606850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.606850 (E_RNA) where: Base-Base interactions energy: -522.855 where: short stacking energy: -235.164 Base-Backbone interact. energy: -1.982 local terms energy: -249.769799 where: bonds (distance) C4'-P energy: -49.005 bonds (distance) P-C4' energy: -53.963 flat angles C4'-P-C4' energy: -56.710 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -63.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -720.662283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.662283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.662283 (E_RNA) where: Base-Base interactions energy: -451.408 where: short stacking energy: -223.861 Base-Backbone interact. energy: -1.010 local terms energy: -268.243556 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -60.122 flat angles P-C4'-P energy: -41.464 tors. eta vs tors. theta energy: -70.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -649.666100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.666100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.666100 (E_RNA) where: Base-Base interactions energy: -391.753 where: short stacking energy: -213.628 Base-Backbone interact. energy: -0.861 local terms energy: -257.052012 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -62.089 flat angles C4'-P-C4' energy: -56.630 flat angles P-C4'-P energy: -38.183 tors. eta vs tors. theta energy: -55.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -524.976055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.976055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.976055 (E_RNA) where: Base-Base interactions energy: -319.266 where: short stacking energy: -167.456 Base-Backbone interact. energy: 0.491 local terms energy: -206.201546 where: bonds (distance) C4'-P energy: -46.956 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -46.820 flat angles P-C4'-P energy: -36.951 tors. eta vs tors. theta energy: -24.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -544.363042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.363042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.363042 (E_RNA) where: Base-Base interactions energy: -340.017 where: short stacking energy: -151.938 Base-Backbone interact. energy: 4.683 local terms energy: -209.028901 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -54.982 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -30.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -403.487543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.487543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.487543 (E_RNA) where: Base-Base interactions energy: -217.543 where: short stacking energy: -115.064 Base-Backbone interact. energy: -1.343 local terms energy: -184.602394 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -47.050 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -17.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -254.041398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.041398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.041398 (E_RNA) where: Base-Base interactions energy: -106.527 where: short stacking energy: -74.026 Base-Backbone interact. energy: -0.946 local terms energy: -146.567642 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: 0.153 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: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -961.538428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.538428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.538428 (E_RNA) where: Base-Base interactions energy: -650.991 where: short stacking energy: -265.390 Base-Backbone interact. energy: -0.046 local terms energy: -310.500828 where: bonds (distance) C4'-P energy: -57.605 bonds (distance) P-C4' energy: -49.355 flat angles C4'-P-C4' energy: -63.495 flat angles P-C4'-P energy: -49.239 tors. eta vs tors. theta energy: -90.807 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: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -863.418344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.418344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.418344 (E_RNA) where: Base-Base interactions energy: -593.322 where: short stacking energy: -238.204 Base-Backbone interact. energy: -2.464 local terms energy: -267.632198 where: bonds (distance) C4'-P energy: -54.279 bonds (distance) P-C4' energy: -57.335 flat angles C4'-P-C4' energy: -58.801 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -57.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -852.179601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.179601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.179601 (E_RNA) where: Base-Base interactions energy: -564.806 where: short stacking energy: -249.499 Base-Backbone interact. energy: 0.606 local terms energy: -287.979449 where: bonds (distance) C4'-P energy: -54.879 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -61.696 flat angles P-C4'-P energy: -47.286 tors. eta vs tors. theta energy: -75.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -820.831039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.831039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.831039 (E_RNA) where: Base-Base interactions energy: -546.524 where: short stacking energy: -242.973 Base-Backbone interact. energy: 0.404 local terms energy: -274.711242 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -53.107 flat angles C4'-P-C4' energy: -57.597 flat angles P-C4'-P energy: -39.361 tors. eta vs tors. theta energy: -78.455 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: 240 Temperature: 1.100000 Total energy: -732.875695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.875695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.875695 (E_RNA) where: Base-Base interactions energy: -476.365 where: short stacking energy: -230.570 Base-Backbone interact. energy: -0.906 local terms energy: -255.605256 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -54.428 flat angles C4'-P-C4' energy: -50.528 flat angles P-C4'-P energy: -41.627 tors. eta vs tors. theta energy: -68.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -632.663880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.663880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.663880 (E_RNA) where: Base-Base interactions energy: -391.929 where: short stacking energy: -200.207 Base-Backbone interact. energy: 0.243 local terms energy: -240.977721 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -56.566 flat angles P-C4'-P energy: -37.976 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: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -503.203271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.203271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.203271 (E_RNA) where: Base-Base interactions energy: -277.803 where: short stacking energy: -143.033 Base-Backbone interact. energy: -1.731 local terms energy: -223.669048 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -55.256 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -41.075 tors. eta vs tors. theta energy: -34.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -491.312562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.312562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.312562 (E_RNA) where: Base-Base interactions energy: -282.763 where: short stacking energy: -139.654 Base-Backbone interact. energy: -1.507 local terms energy: -207.041811 where: bonds (distance) C4'-P energy: -53.008 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -25.171 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: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -389.195407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.195407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.195407 (E_RNA) where: Base-Base interactions energy: -220.826 where: short stacking energy: -104.140 Base-Backbone interact. energy: -0.913 local terms energy: -167.456342 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -50.067 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -2.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -238.143431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.143431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.143431 (E_RNA) where: Base-Base interactions energy: -67.812 where: short stacking energy: -59.206 Base-Backbone interact. energy: -0.203 local terms energy: -170.127788 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: 4.616 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: 241 Temperature: 0.900000 Total energy: -943.203617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.203617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.203617 (E_RNA) where: Base-Base interactions energy: -636.186 where: short stacking energy: -265.078 Base-Backbone interact. energy: -1.102 local terms energy: -305.915791 where: bonds (distance) C4'-P energy: -58.987 bonds (distance) P-C4' energy: -55.994 flat angles C4'-P-C4' energy: -58.661 flat angles P-C4'-P energy: -45.033 tors. eta vs tors. theta energy: -87.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -877.622722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.622722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.622722 (E_RNA) where: Base-Base interactions energy: -590.780 where: short stacking energy: -260.597 Base-Backbone interact. energy: -0.823 local terms energy: -286.019619 where: bonds (distance) C4'-P energy: -60.497 bonds (distance) P-C4' energy: -54.540 flat angles C4'-P-C4' energy: -56.393 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -84.326 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: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -849.019602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.019602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.019602 (E_RNA) where: Base-Base interactions energy: -591.136 where: short stacking energy: -238.080 Base-Backbone interact. energy: -2.435 local terms energy: -255.447979 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -55.692 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -42.484 tors. eta vs tors. theta energy: -68.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -804.238720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.238720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.238720 (E_RNA) where: Base-Base interactions energy: -531.250 where: short stacking energy: -223.028 Base-Backbone interact. energy: -2.175 local terms energy: -270.813076 where: bonds (distance) C4'-P energy: -56.602 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -60.072 flat angles P-C4'-P energy: -37.935 tors. eta vs tors. theta energy: -72.196 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: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -699.115710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.115710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.115710 (E_RNA) where: Base-Base interactions energy: -453.055 where: short stacking energy: -219.834 Base-Backbone interact. energy: -0.390 local terms energy: -245.671092 where: bonds (distance) C4'-P energy: -50.462 bonds (distance) P-C4' energy: -49.402 flat angles C4'-P-C4' energy: -53.240 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -59.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -637.620270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.620270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.620270 (E_RNA) where: Base-Base interactions energy: -401.359 where: short stacking energy: -173.813 Base-Backbone interact. energy: -1.526 local terms energy: -234.735554 where: bonds (distance) C4'-P energy: -47.572 bonds (distance) P-C4' energy: -54.283 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -468.724952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.724952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.724952 (E_RNA) where: Base-Base interactions energy: -281.867 where: short stacking energy: -147.400 Base-Backbone interact. energy: 2.672 local terms energy: -189.529431 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -53.283 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -19.400 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: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -481.723451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.723451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.723451 (E_RNA) where: Base-Base interactions energy: -280.322 where: short stacking energy: -147.225 Base-Backbone interact. energy: 1.113 local terms energy: -202.514423 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -54.890 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -20.233 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: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -402.796666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.796666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.796666 (E_RNA) where: Base-Base interactions energy: -226.203 where: short stacking energy: -116.436 Base-Backbone interact. energy: -2.208 local terms energy: -174.385612 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -8.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -239.724155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.724155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.724155 (E_RNA) where: Base-Base interactions energy: -111.483 where: short stacking energy: -86.602 Base-Backbone interact. energy: 0.584 local terms energy: -128.825379 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: 12.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -906.294347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.294347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.294347 (E_RNA) where: Base-Base interactions energy: -606.223 where: short stacking energy: -275.129 Base-Backbone interact. energy: -0.617 local terms energy: -299.453871 where: bonds (distance) C4'-P energy: -56.317 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -57.143 flat angles P-C4'-P energy: -51.533 tors. eta vs tors. theta energy: -88.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -928.840361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.840361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.840361 (E_RNA) where: Base-Base interactions energy: -620.690 where: short stacking energy: -282.728 Base-Backbone interact. energy: -1.064 local terms energy: -307.087036 where: bonds (distance) C4'-P energy: -52.996 bonds (distance) P-C4' energy: -59.469 flat angles C4'-P-C4' energy: -67.417 flat angles P-C4'-P energy: -45.351 tors. eta vs tors. theta energy: -81.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -834.773340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.773340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.773340 (E_RNA) where: Base-Base interactions energy: -566.250 where: short stacking energy: -223.697 Base-Backbone interact. energy: -5.078 local terms energy: -263.445337 where: bonds (distance) C4'-P energy: -53.232 bonds (distance) P-C4' energy: -50.523 flat angles C4'-P-C4' energy: -56.571 flat angles P-C4'-P energy: -42.838 tors. eta vs tors. theta energy: -60.281 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: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -789.724358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.724358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.724358 (E_RNA) where: Base-Base interactions energy: -518.846 where: short stacking energy: -233.541 Base-Backbone interact. energy: -0.789 local terms energy: -270.089182 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -60.081 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -71.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -712.437067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.437067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.437067 (E_RNA) where: Base-Base interactions energy: -441.112 where: short stacking energy: -234.300 Base-Backbone interact. energy: 1.587 local terms energy: -272.911777 where: bonds (distance) C4'-P energy: -52.410 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -60.759 flat angles P-C4'-P energy: -42.533 tors. eta vs tors. theta energy: -66.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -601.770663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.770663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.770663 (E_RNA) where: Base-Base interactions energy: -373.471 where: short stacking energy: -179.585 Base-Backbone interact. energy: -0.383 local terms energy: -227.917180 where: bonds (distance) C4'-P energy: -50.462 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -52.260 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -44.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -523.681501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.681501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.681501 (E_RNA) where: Base-Base interactions energy: -296.442 where: short stacking energy: -150.455 Base-Backbone interact. energy: -1.577 local terms energy: -225.662894 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -41.758 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: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -452.691432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.691432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.691432 (E_RNA) where: Base-Base interactions energy: -268.234 where: short stacking energy: -126.081 Base-Backbone interact. energy: -0.527 local terms energy: -183.931175 where: bonds (distance) C4'-P energy: -50.211 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -23.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -431.074561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.074561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.074561 (E_RNA) where: Base-Base interactions energy: -236.942 where: short stacking energy: -137.528 Base-Backbone interact. energy: -0.231 local terms energy: -193.901488 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -51.575 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -24.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -240.302126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.302126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.302126 (E_RNA) where: Base-Base interactions energy: -96.620 where: short stacking energy: -65.920 Base-Backbone interact. energy: -1.237 local terms energy: -142.445557 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: 9.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -920.660182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.660182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.660182 (E_RNA) where: Base-Base interactions energy: -618.326 where: short stacking energy: -279.623 Base-Backbone interact. energy: -2.868 local terms energy: -299.465800 where: bonds (distance) C4'-P energy: -58.377 bonds (distance) P-C4' energy: -52.905 flat angles C4'-P-C4' energy: -67.822 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -84.978 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: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -935.209910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.209910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.209910 (E_RNA) where: Base-Base interactions energy: -635.395 where: short stacking energy: -283.380 Base-Backbone interact. energy: -0.995 local terms energy: -298.819417 where: bonds (distance) C4'-P energy: -55.433 bonds (distance) P-C4' energy: -54.853 flat angles C4'-P-C4' energy: -60.356 flat angles P-C4'-P energy: -42.717 tors. eta vs tors. theta energy: -85.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -843.039204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.039204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.039204 (E_RNA) where: Base-Base interactions energy: -599.731 where: short stacking energy: -247.307 Base-Backbone interact. energy: -1.408 local terms energy: -241.900254 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -54.218 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -65.232 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: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -785.093296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.093296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.093296 (E_RNA) where: Base-Base interactions energy: -513.155 where: short stacking energy: -233.314 Base-Backbone interact. energy: -2.059 local terms energy: -269.879787 where: bonds (distance) C4'-P energy: -53.358 bonds (distance) P-C4' energy: -53.641 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -69.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -744.092299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.092299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.092299 (E_RNA) where: Base-Base interactions energy: -476.446 where: short stacking energy: -240.131 Base-Backbone interact. energy: -0.591 local terms energy: -267.054564 where: bonds (distance) C4'-P energy: -50.600 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -56.237 flat angles P-C4'-P energy: -42.722 tors. eta vs tors. theta energy: -72.600 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: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -612.996825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.996825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.996825 (E_RNA) where: Base-Base interactions energy: -376.883 where: short stacking energy: -178.509 Base-Backbone interact. energy: -2.881 local terms energy: -233.233557 where: bonds (distance) C4'-P energy: -49.586 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -530.770403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.770403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.770403 (E_RNA) where: Base-Base interactions energy: -316.756 where: short stacking energy: -160.638 Base-Backbone interact. energy: -2.389 local terms energy: -211.624615 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -426.499524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.499524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.499524 (E_RNA) where: Base-Base interactions energy: -239.194 where: short stacking energy: -128.399 Base-Backbone interact. energy: 2.385 local terms energy: -189.691085 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -51.337 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -23.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -376.332479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.332479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.332479 (E_RNA) where: Base-Base interactions energy: -183.445 where: short stacking energy: -102.642 Base-Backbone interact. energy: -0.213 local terms energy: -192.674441 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -53.276 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -17.952 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: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -232.219259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.219259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.219259 (E_RNA) where: Base-Base interactions energy: -69.296 where: short stacking energy: -61.827 Base-Backbone interact. energy: 0.667 local terms energy: -163.590266 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: 8.601 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: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -958.881967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.881967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.881967 (E_RNA) where: Base-Base interactions energy: -656.722 where: short stacking energy: -283.304 Base-Backbone interact. energy: -1.140 local terms energy: -301.020198 where: bonds (distance) C4'-P energy: -54.617 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -65.170 flat angles P-C4'-P energy: -41.616 tors. eta vs tors. theta energy: -91.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -905.214695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.214695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.214695 (E_RNA) where: Base-Base interactions energy: -617.040 where: short stacking energy: -273.484 Base-Backbone interact. energy: -1.735 local terms energy: -286.438931 where: bonds (distance) C4'-P energy: -53.877 bonds (distance) P-C4' energy: -57.732 flat angles C4'-P-C4' energy: -58.510 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -80.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -858.266113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.266113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.266113 (E_RNA) where: Base-Base interactions energy: -598.124 where: short stacking energy: -247.107 Base-Backbone interact. energy: 0.321 local terms energy: -260.463196 where: bonds (distance) C4'-P energy: -50.275 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -36.155 tors. eta vs tors. theta energy: -65.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -761.566864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.566864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.566864 (E_RNA) where: Base-Base interactions energy: -507.620 where: short stacking energy: -224.631 Base-Backbone interact. energy: -1.260 local terms energy: -252.686881 where: bonds (distance) C4'-P energy: -47.907 bonds (distance) P-C4' energy: -52.463 flat angles C4'-P-C4' energy: -62.754 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -64.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -757.941152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.941152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.941152 (E_RNA) where: Base-Base interactions energy: -497.174 where: short stacking energy: -240.948 Base-Backbone interact. energy: -1.335 local terms energy: -259.432237 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -58.364 flat angles C4'-P-C4' energy: -56.752 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -64.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -630.518598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.518598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.518598 (E_RNA) where: Base-Base interactions energy: -394.578 where: short stacking energy: -212.866 Base-Backbone interact. energy: -0.220 local terms energy: -235.720544 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -57.637 flat angles P-C4'-P energy: -40.292 tors. eta vs tors. theta energy: -52.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -523.774706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.774706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.774706 (E_RNA) where: Base-Base interactions energy: -334.159 where: short stacking energy: -175.720 Base-Backbone interact. energy: 1.182 local terms energy: -190.798155 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -29.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -432.607816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.607816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.607816 (E_RNA) where: Base-Base interactions energy: -258.526 where: short stacking energy: -132.888 Base-Backbone interact. energy: -0.883 local terms energy: -173.199205 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -15.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -382.893993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.893993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.893993 (E_RNA) where: Base-Base interactions energy: -191.574 where: short stacking energy: -109.268 Base-Backbone interact. energy: -0.779 local terms energy: -190.540552 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -58.009 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -15.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -232.107950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.107950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.107950 (E_RNA) where: Base-Base interactions energy: -70.686 where: short stacking energy: -66.055 Base-Backbone interact. energy: -1.111 local terms energy: -160.311502 where: bonds (distance) C4'-P energy: -53.100 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: 3.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -946.155995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.155995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.155995 (E_RNA) where: Base-Base interactions energy: -638.855 where: short stacking energy: -284.533 Base-Backbone interact. energy: -1.366 local terms energy: -305.935156 where: bonds (distance) C4'-P energy: -59.068 bonds (distance) P-C4' energy: -53.912 flat angles C4'-P-C4' energy: -62.579 flat angles P-C4'-P energy: -41.673 tors. eta vs tors. theta energy: -88.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -906.622431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.622431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.622431 (E_RNA) where: Base-Base interactions energy: -638.918 where: short stacking energy: -267.046 Base-Backbone interact. energy: -0.862 local terms energy: -266.841840 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -56.364 flat angles P-C4'-P energy: -41.622 tors. eta vs tors. theta energy: -79.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -835.941748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.941748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.941748 (E_RNA) where: Base-Base interactions energy: -567.581 where: short stacking energy: -236.702 Base-Backbone interact. energy: -2.206 local terms energy: -266.154797 where: bonds (distance) C4'-P energy: -49.292 bonds (distance) P-C4' energy: -57.884 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -40.126 tors. eta vs tors. theta energy: -64.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -798.415890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.415890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.415890 (E_RNA) where: Base-Base interactions energy: -536.943 where: short stacking energy: -250.273 Base-Backbone interact. energy: -1.932 local terms energy: -259.541101 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -51.117 flat angles C4'-P-C4' energy: -61.659 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -64.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -711.268670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.268670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.268670 (E_RNA) where: Base-Base interactions energy: -473.162 where: short stacking energy: -220.393 Base-Backbone interact. energy: -1.457 local terms energy: -236.649120 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -50.844 flat angles P-C4'-P energy: -38.285 tors. eta vs tors. theta energy: -55.437 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: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -599.847834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.847834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.847834 (E_RNA) where: Base-Base interactions energy: -377.496 where: short stacking energy: -190.550 Base-Backbone interact. energy: -0.316 local terms energy: -222.035909 where: bonds (distance) C4'-P energy: -51.842 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -48.140 flat angles P-C4'-P energy: -40.953 tors. eta vs tors. theta energy: -36.577 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: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -516.929616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.929616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.929616 (E_RNA) where: Base-Base interactions energy: -295.655 where: short stacking energy: -153.589 Base-Backbone interact. energy: 0.135 local terms energy: -221.409198 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -56.804 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -484.839541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.839541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.839541 (E_RNA) where: Base-Base interactions energy: -299.439 where: short stacking energy: -140.500 Base-Backbone interact. energy: -0.798 local terms energy: -184.602437 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -25.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -401.024135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.024135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.024135 (E_RNA) where: Base-Base interactions energy: -221.914 where: short stacking energy: -114.973 Base-Backbone interact. energy: -2.698 local terms energy: -176.412950 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -49.079 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -16.872 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: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -233.792658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.792658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.792658 (E_RNA) where: Base-Base interactions energy: -85.059 where: short stacking energy: -61.057 Base-Backbone interact. energy: -1.022 local terms energy: -147.711243 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: 12.858 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: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -935.816139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.816139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.816139 (E_RNA) where: Base-Base interactions energy: -639.835 where: short stacking energy: -286.620 Base-Backbone interact. energy: -1.268 local terms energy: -294.713295 where: bonds (distance) C4'-P energy: -53.865 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -63.029 flat angles P-C4'-P energy: -41.918 tors. eta vs tors. theta energy: -89.560 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: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -877.884188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.884188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.884188 (E_RNA) where: Base-Base interactions energy: -592.641 where: short stacking energy: -250.637 Base-Backbone interact. energy: -2.472 local terms energy: -282.770759 where: bonds (distance) C4'-P energy: -51.109 bonds (distance) P-C4' energy: -55.057 flat angles C4'-P-C4' energy: -67.296 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -71.075 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: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -861.633698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.633698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.633698 (E_RNA) where: Base-Base interactions energy: -592.880 where: short stacking energy: -223.693 Base-Backbone interact. energy: -1.758 local terms energy: -266.995650 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -62.136 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -71.337 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: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -768.239252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.239252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.239252 (E_RNA) where: Base-Base interactions energy: -515.716 where: short stacking energy: -220.937 Base-Backbone interact. energy: -0.360 local terms energy: -252.163591 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -56.920 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -41.492 tors. eta vs tors. theta energy: -67.629 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: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -705.202057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.202057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.202057 (E_RNA) where: Base-Base interactions energy: -449.996 where: short stacking energy: -203.670 Base-Backbone interact. energy: -1.825 local terms energy: -253.381504 where: bonds (distance) C4'-P energy: -58.283 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -52.721 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: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -615.554024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.554024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.554024 (E_RNA) where: Base-Base interactions energy: -403.446 where: short stacking energy: -203.850 Base-Backbone interact. energy: -1.143 local terms energy: -210.965486 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -42.396 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: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -547.306402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.306402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.306402 (E_RNA) where: Base-Base interactions energy: -312.106 where: short stacking energy: -154.702 Base-Backbone interact. energy: -1.676 local terms energy: -233.525263 where: bonds (distance) C4'-P energy: -53.525 bonds (distance) P-C4' energy: -54.336 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -41.366 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: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -494.270048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.270048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.270048 (E_RNA) where: Base-Base interactions energy: -289.440 where: short stacking energy: -157.947 Base-Backbone interact. energy: 0.376 local terms energy: -205.205608 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -27.513 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: 246 Temperature: 1.300000 Total energy: -411.738769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.738769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.738769 (E_RNA) where: Base-Base interactions energy: -225.265 where: short stacking energy: -114.650 Base-Backbone interact. energy: -0.676 local terms energy: -185.798108 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -14.687 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: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -217.548779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.548779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.548779 (E_RNA) where: Base-Base interactions energy: -81.378 where: short stacking energy: -67.884 Base-Backbone interact. energy: 6.753 local terms energy: -142.924144 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: 4.036 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: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -938.857763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.857763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.857763 (E_RNA) where: Base-Base interactions energy: -647.580 where: short stacking energy: -279.154 Base-Backbone interact. energy: 0.109 local terms energy: -291.386746 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -53.343 flat angles C4'-P-C4' energy: -59.542 flat angles P-C4'-P energy: -45.095 tors. eta vs tors. theta energy: -88.861 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: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -858.732178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.732178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.732178 (E_RNA) where: Base-Base interactions energy: -590.799 where: short stacking energy: -230.756 Base-Backbone interact. energy: -2.284 local terms energy: -265.649241 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -63.141 flat angles C4'-P-C4' energy: -55.409 flat angles P-C4'-P energy: -37.251 tors. eta vs tors. theta energy: -63.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -842.184301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.184301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.184301 (E_RNA) where: Base-Base interactions energy: -563.629 where: short stacking energy: -252.298 Base-Backbone interact. energy: -0.968 local terms energy: -277.586858 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -64.418 flat angles C4'-P-C4' energy: -59.830 flat angles P-C4'-P energy: -39.626 tors. eta vs tors. theta energy: -68.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -747.888806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.888806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.888806 (E_RNA) where: Base-Base interactions energy: -495.115 where: short stacking energy: -210.802 Base-Backbone interact. energy: -1.030 local terms energy: -251.744324 where: bonds (distance) C4'-P energy: -49.912 bonds (distance) P-C4' energy: -50.943 flat angles C4'-P-C4' energy: -53.317 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -64.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -695.519527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.519527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.519527 (E_RNA) where: Base-Base interactions energy: -451.875 where: short stacking energy: -205.823 Base-Backbone interact. energy: -0.270 local terms energy: -243.374207 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -60.500 flat angles P-C4'-P energy: -38.499 tors. eta vs tors. theta energy: -48.222 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: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -625.987553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.987553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.987553 (E_RNA) where: Base-Base interactions energy: -393.639 where: short stacking energy: -191.803 Base-Backbone interact. energy: -0.021 local terms energy: -232.327927 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -51.381 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -41.259 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -498.858515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.858515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.858515 (E_RNA) where: Base-Base interactions energy: -313.391 where: short stacking energy: -146.467 Base-Backbone interact. energy: 0.373 local terms energy: -185.840645 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -19.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -510.146330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.146330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.146330 (E_RNA) where: Base-Base interactions energy: -312.139 where: short stacking energy: -164.105 Base-Backbone interact. energy: 0.851 local terms energy: -198.859160 where: bonds (distance) C4'-P energy: -50.017 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -26.883 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: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -439.235464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.235464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.235464 (E_RNA) where: Base-Base interactions energy: -253.357 where: short stacking energy: -134.699 Base-Backbone interact. energy: -1.019 local terms energy: -184.859475 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -14.819 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: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -239.468931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.468931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.468931 (E_RNA) where: Base-Base interactions energy: -84.408 where: short stacking energy: -72.857 Base-Backbone interact. energy: 1.383 local terms energy: -156.444059 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -1.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -937.666273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.666273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.666273 (E_RNA) where: Base-Base interactions energy: -649.650 where: short stacking energy: -289.112 Base-Backbone interact. energy: -0.387 local terms energy: -287.629217 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -67.330 flat angles P-C4'-P energy: -39.448 tors. eta vs tors. theta energy: -86.842 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: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -860.116095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.116095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.116095 (E_RNA) where: Base-Base interactions energy: -595.694 where: short stacking energy: -242.605 Base-Backbone interact. energy: -0.614 local terms energy: -263.808063 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -59.867 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -38.277 tors. eta vs tors. theta energy: -67.416 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: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -822.768312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.768312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.768312 (E_RNA) where: Base-Base interactions energy: -537.486 where: short stacking energy: -232.870 Base-Backbone interact. energy: -0.812 local terms energy: -284.470337 where: bonds (distance) C4'-P energy: -58.999 bonds (distance) P-C4' energy: -55.452 flat angles C4'-P-C4' energy: -59.261 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -70.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -759.109514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.109514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.109514 (E_RNA) where: Base-Base interactions energy: -514.339 where: short stacking energy: -208.231 Base-Backbone interact. energy: -0.552 local terms energy: -244.218897 where: bonds (distance) C4'-P energy: -46.480 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -61.052 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -57.926 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: 248 Temperature: 1.100000 Total energy: -734.971429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.971429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.971429 (E_RNA) where: Base-Base interactions energy: -453.980 where: short stacking energy: -214.247 Base-Backbone interact. energy: -1.250 local terms energy: -279.740950 where: bonds (distance) C4'-P energy: -63.337 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -61.653 flat angles P-C4'-P energy: -40.255 tors. eta vs tors. theta energy: -64.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -596.079341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.079341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.079341 (E_RNA) where: Base-Base interactions energy: -357.281 where: short stacking energy: -154.472 Base-Backbone interact. energy: -1.992 local terms energy: -236.805734 where: bonds (distance) C4'-P energy: -58.906 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -55.715 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -513.010404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.010404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.010404 (E_RNA) where: Base-Base interactions energy: -302.963 where: short stacking energy: -141.292 Base-Backbone interact. energy: -1.079 local terms energy: -208.968853 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -59.471 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -28.184 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: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -526.457807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.457807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.457807 (E_RNA) where: Base-Base interactions energy: -337.706 where: short stacking energy: -163.901 Base-Backbone interact. energy: 2.442 local terms energy: -191.193867 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -456.228780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.228780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.228780 (E_RNA) where: Base-Base interactions energy: -265.647 where: short stacking energy: -152.410 Base-Backbone interact. energy: -0.683 local terms energy: -189.898840 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -18.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -237.715967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.715967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.715967 (E_RNA) where: Base-Base interactions energy: -84.774 where: short stacking energy: -71.335 Base-Backbone interact. energy: -0.420 local terms energy: -152.521102 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: 3.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -936.930079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.930079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.930079 (E_RNA) where: Base-Base interactions energy: -653.115 where: short stacking energy: -284.166 Base-Backbone interact. energy: -0.453 local terms energy: -283.362585 where: bonds (distance) C4'-P energy: -55.448 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -58.281 flat angles P-C4'-P energy: -40.164 tors. eta vs tors. theta energy: -83.817 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: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -903.614800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.614800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.614800 (E_RNA) where: Base-Base interactions energy: -624.413 where: short stacking energy: -272.692 Base-Backbone interact. energy: -0.701 local terms energy: -278.500402 where: bonds (distance) C4'-P energy: -51.685 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -63.404 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -80.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -839.213820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.213820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.213820 (E_RNA) where: Base-Base interactions energy: -584.976 where: short stacking energy: -217.971 Base-Backbone interact. energy: -0.232 local terms energy: -254.006237 where: bonds (distance) C4'-P energy: -52.320 bonds (distance) P-C4' energy: -53.912 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -63.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -749.750651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.750651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.750651 (E_RNA) where: Base-Base interactions energy: -487.741 where: short stacking energy: -234.510 Base-Backbone interact. energy: -1.793 local terms energy: -260.216347 where: bonds (distance) C4'-P energy: -55.667 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -60.625 flat angles P-C4'-P energy: -34.002 tors. eta vs tors. theta energy: -65.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -691.806800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.806800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.806800 (E_RNA) where: Base-Base interactions energy: -468.864 where: short stacking energy: -195.810 Base-Backbone interact. energy: 0.171 local terms energy: -223.113819 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -52.170 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -19.258 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: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -611.244306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.244306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.244306 (E_RNA) where: Base-Base interactions energy: -374.244 where: short stacking energy: -201.360 Base-Backbone interact. energy: -0.928 local terms energy: -236.072178 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -36.981 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: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -526.886465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.886465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.886465 (E_RNA) where: Base-Base interactions energy: -315.387 where: short stacking energy: -153.861 Base-Backbone interact. energy: -0.631 local terms energy: -210.868778 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -53.276 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -32.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -534.690229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.690229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.690229 (E_RNA) where: Base-Base interactions energy: -317.122 where: short stacking energy: -145.681 Base-Backbone interact. energy: -0.051 local terms energy: -217.517440 where: bonds (distance) C4'-P energy: -50.389 bonds (distance) P-C4' energy: -51.548 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -409.992676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.992676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.992676 (E_RNA) where: Base-Base interactions energy: -255.055 where: short stacking energy: -112.020 Base-Backbone interact. energy: -0.508 local terms energy: -154.429807 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -6.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -243.297580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.297580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.297580 (E_RNA) where: Base-Base interactions energy: -90.344 where: short stacking energy: -57.110 Base-Backbone interact. energy: -3.452 local terms energy: -149.501720 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -51.969 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: 8.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -948.418268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.418268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.418268 (E_RNA) where: Base-Base interactions energy: -642.135 where: short stacking energy: -267.030 Base-Backbone interact. energy: -0.602 local terms energy: -305.681234 where: bonds (distance) C4'-P energy: -53.148 bonds (distance) P-C4' energy: -56.243 flat angles C4'-P-C4' energy: -64.245 flat angles P-C4'-P energy: -43.465 tors. eta vs tors. theta energy: -88.581 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: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -926.448470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.448470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.448470 (E_RNA) where: Base-Base interactions energy: -630.790 where: short stacking energy: -277.691 Base-Backbone interact. energy: -2.040 local terms energy: -293.618113 where: bonds (distance) C4'-P energy: -56.238 bonds (distance) P-C4' energy: -54.728 flat angles C4'-P-C4' energy: -65.934 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -90.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -821.178393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.178393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.178393 (E_RNA) where: Base-Base interactions energy: -568.058 where: short stacking energy: -240.540 Base-Backbone interact. energy: -2.617 local terms energy: -250.503343 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -60.491 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -63.628 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: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -756.414861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.414861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.414861 (E_RNA) where: Base-Base interactions energy: -483.919 where: short stacking energy: -218.329 Base-Backbone interact. energy: -0.225 local terms energy: -272.271140 where: bonds (distance) C4'-P energy: -56.049 bonds (distance) P-C4' energy: -57.767 flat angles C4'-P-C4' energy: -56.638 flat angles P-C4'-P energy: -38.098 tors. eta vs tors. theta energy: -63.719 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: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -721.832484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.832484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.832484 (E_RNA) where: Base-Base interactions energy: -466.815 where: short stacking energy: -203.610 Base-Backbone interact. energy: -1.567 local terms energy: -253.450743 where: bonds (distance) C4'-P energy: -51.510 bonds (distance) P-C4' energy: -55.424 flat angles C4'-P-C4' energy: -60.019 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -56.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -597.219939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.219939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.219939 (E_RNA) where: Base-Base interactions energy: -366.713 where: short stacking energy: -192.949 Base-Backbone interact. energy: -0.609 local terms energy: -229.897477 where: bonds (distance) C4'-P energy: -52.231 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -54.083 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -48.396 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: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -566.097248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.097248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.097248 (E_RNA) where: Base-Base interactions energy: -352.600 where: short stacking energy: -174.239 Base-Backbone interact. energy: -0.500 local terms energy: -212.998015 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -42.040 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: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -496.224141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.224141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.224141 (E_RNA) where: Base-Base interactions energy: -304.870 where: short stacking energy: -138.205 Base-Backbone interact. energy: -0.226 local terms energy: -191.128635 where: bonds (distance) C4'-P energy: -49.673 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -447.999708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.999708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.999708 (E_RNA) where: Base-Base interactions energy: -262.031 where: short stacking energy: -143.338 Base-Backbone interact. energy: -0.650 local terms energy: -185.318499 where: bonds (distance) C4'-P energy: -49.692 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -17.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -276.192926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.192926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.192926 (E_RNA) where: Base-Base interactions energy: -112.794 where: short stacking energy: -82.672 Base-Backbone interact. energy: 0.873 local terms energy: -164.272044 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -52.481 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: 7.984 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: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -938.221408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.221408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.221408 (E_RNA) where: Base-Base interactions energy: -635.741 where: short stacking energy: -272.645 Base-Backbone interact. energy: 0.312 local terms energy: -302.792169 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -63.839 flat angles C4'-P-C4' energy: -68.135 flat angles P-C4'-P energy: -43.232 tors. eta vs tors. theta energy: -83.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -914.671605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.671605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.671605 (E_RNA) where: Base-Base interactions energy: -621.860 where: short stacking energy: -263.137 Base-Backbone interact. energy: -2.099 local terms energy: -290.712564 where: bonds (distance) C4'-P energy: -54.971 bonds (distance) P-C4' energy: -59.167 flat angles C4'-P-C4' energy: -63.291 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -83.983 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: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -829.984397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.984397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.984397 (E_RNA) where: Base-Base interactions energy: -574.952 where: short stacking energy: -230.663 Base-Backbone interact. energy: -3.297 local terms energy: -251.735706 where: bonds (distance) C4'-P energy: -54.996 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -64.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -742.146126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.146126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.146126 (E_RNA) where: Base-Base interactions energy: -491.046 where: short stacking energy: -231.886 Base-Backbone interact. energy: -2.774 local terms energy: -248.326816 where: bonds (distance) C4'-P energy: -51.188 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -54.856 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -60.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -750.812646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.812646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.812646 (E_RNA) where: Base-Base interactions energy: -485.735 where: short stacking energy: -233.437 Base-Backbone interact. energy: -0.277 local terms energy: -264.801055 where: bonds (distance) C4'-P energy: -57.180 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -55.551 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -73.575 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: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -616.240014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.240014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.240014 (E_RNA) where: Base-Base interactions energy: -395.527 where: short stacking energy: -191.293 Base-Backbone interact. energy: -0.367 local terms energy: -220.346543 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -27.745 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: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -569.053195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.053195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.053195 (E_RNA) where: Base-Base interactions energy: -356.849 where: short stacking energy: -185.974 Base-Backbone interact. energy: -0.588 local terms energy: -211.615600 where: bonds (distance) C4'-P energy: -50.174 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -499.390971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.390971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.390971 (E_RNA) where: Base-Base interactions energy: -297.302 where: short stacking energy: -160.220 Base-Backbone interact. energy: -1.030 local terms energy: -201.059110 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -56.619 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -19.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -467.361965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.361965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.361965 (E_RNA) where: Base-Base interactions energy: -265.105 where: short stacking energy: -132.742 Base-Backbone interact. energy: -0.686 local terms energy: -201.570986 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -30.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -280.957333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.957333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.957333 (E_RNA) where: Base-Base interactions energy: -120.114 where: short stacking energy: -71.173 Base-Backbone interact. energy: 1.664 local terms energy: -162.507057 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -53.208 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: 4.432 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: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -937.776312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.776312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.776312 (E_RNA) where: Base-Base interactions energy: -640.208 where: short stacking energy: -274.356 Base-Backbone interact. energy: -1.738 local terms energy: -295.830743 where: bonds (distance) C4'-P energy: -49.453 bonds (distance) P-C4' energy: -53.394 flat angles C4'-P-C4' energy: -62.076 flat angles P-C4'-P energy: -41.118 tors. eta vs tors. theta energy: -89.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -904.609801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.609801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.609801 (E_RNA) where: Base-Base interactions energy: -612.540 where: short stacking energy: -269.247 Base-Backbone interact. energy: -0.959 local terms energy: -291.110560 where: bonds (distance) C4'-P energy: -57.507 bonds (distance) P-C4' energy: -55.692 flat angles C4'-P-C4' energy: -56.013 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -82.485 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: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -867.136500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.136500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.136500 (E_RNA) where: Base-Base interactions energy: -596.051 where: short stacking energy: -238.885 Base-Backbone interact. energy: 3.348 local terms energy: -274.432692 where: bonds (distance) C4'-P energy: -54.185 bonds (distance) P-C4' energy: -54.742 flat angles C4'-P-C4' energy: -60.608 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -70.189 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: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -722.130308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.130308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.130308 (E_RNA) where: Base-Base interactions energy: -483.266 where: short stacking energy: -222.383 Base-Backbone interact. energy: -3.786 local terms energy: -235.078716 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -54.301 flat angles C4'-P-C4' energy: -53.471 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -56.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -755.912164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.912164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.912164 (E_RNA) where: Base-Base interactions energy: -505.276 where: short stacking energy: -242.742 Base-Backbone interact. energy: -2.015 local terms energy: -248.621907 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -53.513 flat angles P-C4'-P energy: -41.079 tors. eta vs tors. theta energy: -68.663 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: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -626.720812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.720812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.720812 (E_RNA) where: Base-Base interactions energy: -391.993 where: short stacking energy: -186.682 Base-Backbone interact. energy: 1.600 local terms energy: -236.326926 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -54.617 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -583.189796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.189796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.189796 (E_RNA) where: Base-Base interactions energy: -370.209 where: short stacking energy: -176.625 Base-Backbone interact. energy: -0.729 local terms energy: -212.252190 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -53.095 flat angles C4'-P-C4' energy: -54.408 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -32.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -520.652866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.652866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.652866 (E_RNA) where: Base-Base interactions energy: -322.274 where: short stacking energy: -142.814 Base-Backbone interact. energy: -0.779 local terms energy: -197.599774 where: bonds (distance) C4'-P energy: -47.090 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -470.621679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.621679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.621679 (E_RNA) where: Base-Base interactions energy: -284.549 where: short stacking energy: -147.278 Base-Backbone interact. energy: 0.367 local terms energy: -186.439242 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -23.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -252.695237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.695237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.695237 (E_RNA) where: Base-Base interactions energy: -102.051 where: short stacking energy: -64.946 Base-Backbone interact. energy: 0.654 local terms energy: -151.298623 where: bonds (distance) C4'-P energy: -51.428 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: 17.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -936.860915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.860915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.860915 (E_RNA) where: Base-Base interactions energy: -624.865 where: short stacking energy: -281.218 Base-Backbone interact. energy: -1.036 local terms energy: -310.959339 where: bonds (distance) C4'-P energy: -59.407 bonds (distance) P-C4' energy: -59.918 flat angles C4'-P-C4' energy: -63.132 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -86.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -895.520522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.520522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.520522 (E_RNA) where: Base-Base interactions energy: -618.329 where: short stacking energy: -245.023 Base-Backbone interact. energy: -1.179 local terms energy: -276.012466 where: bonds (distance) C4'-P energy: -60.822 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -39.189 tors. eta vs tors. theta energy: -68.776 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: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -890.560689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.560689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.560689 (E_RNA) where: Base-Base interactions energy: -604.935 where: short stacking energy: -257.812 Base-Backbone interact. energy: -1.398 local terms energy: -284.228018 where: bonds (distance) C4'-P energy: -55.016 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -60.811 flat angles P-C4'-P energy: -41.813 tors. eta vs tors. theta energy: -72.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -741.885553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.885553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.885553 (E_RNA) where: Base-Base interactions energy: -484.897 where: short stacking energy: -237.908 Base-Backbone interact. energy: -1.034 local terms energy: -255.955086 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -50.133 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -40.992 tors. eta vs tors. theta energy: -69.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -698.553938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.553938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.553938 (E_RNA) where: Base-Base interactions energy: -452.516 where: short stacking energy: -200.632 Base-Backbone interact. energy: -0.900 local terms energy: -245.138470 where: bonds (distance) C4'-P energy: -50.442 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: -54.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -620.230087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.230087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.230087 (E_RNA) where: Base-Base interactions energy: -408.364 where: short stacking energy: -191.520 Base-Backbone interact. energy: 0.354 local terms energy: -212.220604 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -26.069 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: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -560.175575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.175575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.175575 (E_RNA) where: Base-Base interactions energy: -351.794 where: short stacking energy: -148.335 Base-Backbone interact. energy: -0.466 local terms energy: -207.915988 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -547.033177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.033177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.033177 (E_RNA) where: Base-Base interactions energy: -352.096 where: short stacking energy: -166.738 Base-Backbone interact. energy: 0.482 local terms energy: -195.418491 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -50.826 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -25.735 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: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -469.092906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.092906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.092906 (E_RNA) where: Base-Base interactions energy: -291.227 where: short stacking energy: -137.455 Base-Backbone interact. energy: 6.053 local terms energy: -183.919692 where: bonds (distance) C4'-P energy: -52.593 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -39.645 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -15.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -222.937628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.937628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.937628 (E_RNA) where: Base-Base interactions energy: -85.889 where: short stacking energy: -66.227 Base-Backbone interact. energy: -1.835 local terms energy: -135.213854 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -1.402 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: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -929.129881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.129881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.129881 (E_RNA) where: Base-Base interactions energy: -620.237 where: short stacking energy: -275.925 Base-Backbone interact. energy: 0.927 local terms energy: -309.819971 where: bonds (distance) C4'-P energy: -53.675 bonds (distance) P-C4' energy: -61.106 flat angles C4'-P-C4' energy: -63.634 flat angles P-C4'-P energy: -46.552 tors. eta vs tors. theta energy: -84.852 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: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -887.096479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.096479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.096479 (E_RNA) where: Base-Base interactions energy: -618.359 where: short stacking energy: -244.083 Base-Backbone interact. energy: -0.464 local terms energy: -268.273621 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -56.425 flat angles C4'-P-C4' energy: -62.982 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -67.871 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: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -869.873325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.873325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.873325 (E_RNA) where: Base-Base interactions energy: -592.103 where: short stacking energy: -267.717 Base-Backbone interact. energy: -1.581 local terms energy: -276.189465 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -69.688 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -82.394 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: 254 Temperature: 1.050000 Total energy: -750.168940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.168940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.168940 (E_RNA) where: Base-Base interactions energy: -507.720 where: short stacking energy: -236.073 Base-Backbone interact. energy: -0.948 local terms energy: -241.500713 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -58.865 flat angles P-C4'-P energy: -40.473 tors. eta vs tors. theta energy: -59.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -689.941564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.941564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.941564 (E_RNA) where: Base-Base interactions energy: -458.419 where: short stacking energy: -215.027 Base-Backbone interact. energy: -0.922 local terms energy: -230.599861 where: bonds (distance) C4'-P energy: -53.654 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -34.572 tors. eta vs tors. theta energy: -56.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -628.920409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.920409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.920409 (E_RNA) where: Base-Base interactions energy: -403.449 where: short stacking energy: -188.317 Base-Backbone interact. energy: -0.790 local terms energy: -224.680810 where: bonds (distance) C4'-P energy: -49.878 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -35.959 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: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -540.036071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.036071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.036071 (E_RNA) where: Base-Base interactions energy: -326.527 where: short stacking energy: -164.495 Base-Backbone interact. energy: -0.630 local terms energy: -212.878544 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -57.579 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -499.235171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.235171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.235171 (E_RNA) where: Base-Base interactions energy: -307.592 where: short stacking energy: -151.260 Base-Backbone interact. energy: -1.995 local terms energy: -189.648325 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -27.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -440.483420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.483420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.483420 (E_RNA) where: Base-Base interactions energy: -257.382 where: short stacking energy: -133.482 Base-Backbone interact. energy: 0.182 local terms energy: -183.284247 where: bonds (distance) C4'-P energy: -50.941 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -21.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -249.172535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.172535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.172535 (E_RNA) where: Base-Base interactions energy: -100.222 where: short stacking energy: -66.576 Base-Backbone interact. energy: -0.535 local terms energy: -148.415435 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: 1.395 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: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -932.893611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.893611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.893611 (E_RNA) where: Base-Base interactions energy: -638.529 where: short stacking energy: -274.333 Base-Backbone interact. energy: -0.153 local terms energy: -294.211733 where: bonds (distance) C4'-P energy: -55.088 bonds (distance) P-C4' energy: -53.768 flat angles C4'-P-C4' energy: -66.569 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -82.088 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: 255 Temperature: 0.950000 Total energy: -893.557569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.557569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.557569 (E_RNA) where: Base-Base interactions energy: -640.052 where: short stacking energy: -224.890 Base-Backbone interact. energy: 0.044 local terms energy: -253.549269 where: bonds (distance) C4'-P energy: -59.199 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -38.340 tors. eta vs tors. theta energy: -54.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -881.476236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.476236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.476236 (E_RNA) where: Base-Base interactions energy: -594.635 where: short stacking energy: -274.461 Base-Backbone interact. energy: -0.455 local terms energy: -286.385926 where: bonds (distance) C4'-P energy: -58.637 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -59.560 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -83.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -765.582844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.582844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.582844 (E_RNA) where: Base-Base interactions energy: -516.052 where: short stacking energy: -261.560 Base-Backbone interact. energy: -1.337 local terms energy: -248.194227 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -65.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -719.776490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.776490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.776490 (E_RNA) where: Base-Base interactions energy: -469.747 where: short stacking energy: -201.774 Base-Backbone interact. energy: -0.819 local terms energy: -249.210817 where: bonds (distance) C4'-P energy: -49.131 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -61.693 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -62.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -641.214701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.214701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.214701 (E_RNA) where: Base-Base interactions energy: -401.641 where: short stacking energy: -205.003 Base-Backbone interact. energy: -0.921 local terms energy: -238.652001 where: bonds (distance) C4'-P energy: -49.730 bonds (distance) P-C4' energy: -48.696 flat angles C4'-P-C4' energy: -57.877 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -559.221126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.221126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.221126 (E_RNA) where: Base-Base interactions energy: -344.404 where: short stacking energy: -170.421 Base-Backbone interact. energy: -1.186 local terms energy: -213.631557 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -60.702 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -31.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -492.119516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.119516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.119516 (E_RNA) where: Base-Base interactions energy: -293.318 where: short stacking energy: -136.465 Base-Backbone interact. energy: 0.156 local terms energy: -198.957073 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -434.215324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.215324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.215324 (E_RNA) where: Base-Base interactions energy: -259.673 where: short stacking energy: -118.041 Base-Backbone interact. energy: -0.597 local terms energy: -173.944442 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -14.563 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: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -229.879027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.879027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.879027 (E_RNA) where: Base-Base interactions energy: -78.498 where: short stacking energy: -70.418 Base-Backbone interact. energy: -0.575 local terms energy: -150.806413 where: bonds (distance) C4'-P energy: -52.369 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: 6.262 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: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -897.129256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.129256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.129256 (E_RNA) where: Base-Base interactions energy: -642.443 where: short stacking energy: -242.486 Base-Backbone interact. energy: 0.656 local terms energy: -255.342478 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -50.788 flat angles C4'-P-C4' energy: -55.589 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -65.135 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: 256 Temperature: 0.950000 Total energy: -931.229558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.229558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.229558 (E_RNA) where: Base-Base interactions energy: -650.004 where: short stacking energy: -281.173 Base-Backbone interact. energy: -1.478 local terms energy: -279.747311 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -59.412 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -83.633 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: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -891.934265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.934265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.934265 (E_RNA) where: Base-Base interactions energy: -612.627 where: short stacking energy: -256.543 Base-Backbone interact. energy: -1.157 local terms energy: -278.150199 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -57.674 flat angles C4'-P-C4' energy: -59.923 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -77.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -759.857164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.857164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.857164 (E_RNA) where: Base-Base interactions energy: -487.751 where: short stacking energy: -245.669 Base-Backbone interact. energy: -2.674 local terms energy: -269.431746 where: bonds (distance) C4'-P energy: -55.212 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -60.506 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -71.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -740.121381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.121381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.121381 (E_RNA) where: Base-Base interactions energy: -494.323 where: short stacking energy: -231.039 Base-Backbone interact. energy: -1.048 local terms energy: -244.750149 where: bonds (distance) C4'-P energy: -54.159 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -56.572 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -57.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -638.126707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.126707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.126707 (E_RNA) where: Base-Base interactions energy: -410.297 where: short stacking energy: -202.431 Base-Backbone interact. energy: -1.741 local terms energy: -226.088909 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -525.319214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.319214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.319214 (E_RNA) where: Base-Base interactions energy: -314.401 where: short stacking energy: -146.920 Base-Backbone interact. energy: -2.789 local terms energy: -208.129450 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -32.663 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: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -486.783662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.783662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.783662 (E_RNA) where: Base-Base interactions energy: -297.255 where: short stacking energy: -153.230 Base-Backbone interact. energy: -0.914 local terms energy: -188.614915 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -39.895 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -424.043454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.043454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.043454 (E_RNA) where: Base-Base interactions energy: -251.600 where: short stacking energy: -147.196 Base-Backbone interact. energy: 0.239 local terms energy: -172.682849 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -51.605 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -23.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -237.734707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.734707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.734707 (E_RNA) where: Base-Base interactions energy: -63.971 where: short stacking energy: -60.558 Base-Backbone interact. energy: -1.447 local terms energy: -172.317210 where: bonds (distance) C4'-P energy: -55.098 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: 4.962 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: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -922.153721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.153721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.153721 (E_RNA) where: Base-Base interactions energy: -654.902 where: short stacking energy: -245.210 Base-Backbone interact. energy: -3.889 local terms energy: -263.362076 where: bonds (distance) C4'-P energy: -54.910 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -62.203 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -61.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -929.194383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.194383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.194383 (E_RNA) where: Base-Base interactions energy: -637.375 where: short stacking energy: -278.908 Base-Backbone interact. energy: -0.505 local terms energy: -291.314817 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -59.504 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -41.060 tors. eta vs tors. theta energy: -89.328 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: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -872.155798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.155798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.155798 (E_RNA) where: Base-Base interactions energy: -582.184 where: short stacking energy: -244.481 Base-Backbone interact. energy: 2.578 local terms energy: -292.549180 where: bonds (distance) C4'-P energy: -62.973 bonds (distance) P-C4' energy: -57.187 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -45.067 tors. eta vs tors. theta energy: -73.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -784.868804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.868804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.868804 (E_RNA) where: Base-Base interactions energy: -515.038 where: short stacking energy: -261.884 Base-Backbone interact. energy: -1.017 local terms energy: -268.813385 where: bonds (distance) C4'-P energy: -51.390 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -59.545 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -74.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -708.962286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.962286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.962286 (E_RNA) where: Base-Base interactions energy: -475.642 where: short stacking energy: -203.048 Base-Backbone interact. energy: 0.212 local terms energy: -233.532226 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -53.450 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -60.802 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: 257 Temperature: 1.150000 Total energy: -611.736362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.736362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.736362 (E_RNA) where: Base-Base interactions energy: -379.018 where: short stacking energy: -187.717 Base-Backbone interact. energy: -1.388 local terms energy: -231.330685 where: bonds (distance) C4'-P energy: -54.612 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -571.789254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.789254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.789254 (E_RNA) where: Base-Base interactions energy: -349.538 where: short stacking energy: -181.718 Base-Backbone interact. energy: -0.250 local terms energy: -222.001723 where: bonds (distance) C4'-P energy: -46.745 bonds (distance) P-C4' energy: -52.210 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -519.342245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.342245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.342245 (E_RNA) where: Base-Base interactions energy: -304.558 where: short stacking energy: -161.709 Base-Backbone interact. energy: 0.039 local terms energy: -214.822588 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -51.360 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -357.680361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.680361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.680361 (E_RNA) where: Base-Base interactions energy: -190.552 where: short stacking energy: -112.206 Base-Backbone interact. energy: -2.499 local terms energy: -164.629211 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -13.431 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: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -226.086835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.086835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.086835 (E_RNA) where: Base-Base interactions energy: -85.532 where: short stacking energy: -76.514 Base-Backbone interact. energy: 4.912 local terms energy: -145.467270 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: 4.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -915.968495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.968495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.968495 (E_RNA) where: Base-Base interactions energy: -643.739 where: short stacking energy: -252.169 Base-Backbone interact. energy: -3.357 local terms energy: -268.873165 where: bonds (distance) C4'-P energy: -54.531 bonds (distance) P-C4' energy: -56.485 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -44.096 tors. eta vs tors. theta energy: -63.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -910.814079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.814079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.814079 (E_RNA) where: Base-Base interactions energy: -619.724 where: short stacking energy: -256.083 Base-Backbone interact. energy: 0.429 local terms energy: -291.518429 where: bonds (distance) C4'-P energy: -53.818 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -68.057 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -83.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -872.316409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.316409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.316409 (E_RNA) where: Base-Base interactions energy: -577.459 where: short stacking energy: -242.374 Base-Backbone interact. energy: -1.056 local terms energy: -293.801975 where: bonds (distance) C4'-P energy: -60.260 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -61.437 flat angles P-C4'-P energy: -41.464 tors. eta vs tors. theta energy: -76.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -780.078569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.078569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.078569 (E_RNA) where: Base-Base interactions energy: -493.102 where: short stacking energy: -242.362 Base-Backbone interact. energy: -0.747 local terms energy: -286.229425 where: bonds (distance) C4'-P energy: -51.502 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -66.592 flat angles P-C4'-P energy: -43.544 tors. eta vs tors. theta energy: -75.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -743.670445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.670445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.670445 (E_RNA) where: Base-Base interactions energy: -494.902 where: short stacking energy: -228.133 Base-Backbone interact. energy: 1.907 local terms energy: -250.675419 where: bonds (distance) C4'-P energy: -51.238 bonds (distance) P-C4' energy: -55.855 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -60.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -634.793686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.793686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.793686 (E_RNA) where: Base-Base interactions energy: -390.327 where: short stacking energy: -186.467 Base-Backbone interact. energy: 0.401 local terms energy: -244.867869 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -58.493 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -531.795807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.795807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.795807 (E_RNA) where: Base-Base interactions energy: -316.279 where: short stacking energy: -164.588 Base-Backbone interact. energy: 0.792 local terms energy: -216.308120 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -521.967830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.967830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.967830 (E_RNA) where: Base-Base interactions energy: -315.653 where: short stacking energy: -146.968 Base-Backbone interact. energy: 4.102 local terms energy: -210.416915 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -64.746 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -29.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -299.838458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.838458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.838458 (E_RNA) where: Base-Base interactions energy: -141.356 where: short stacking energy: -99.103 Base-Backbone interact. energy: -0.721 local terms energy: -157.761473 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -5.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -236.421969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.421969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.421969 (E_RNA) where: Base-Base interactions energy: -78.910 where: short stacking energy: -73.428 Base-Backbone interact. energy: 0.181 local terms energy: -157.692314 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: 0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -920.653765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.653765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.653765 (E_RNA) where: Base-Base interactions energy: -649.265 where: short stacking energy: -267.295 Base-Backbone interact. energy: -3.501 local terms energy: -267.888633 where: bonds (distance) C4'-P energy: -51.097 bonds (distance) P-C4' energy: -52.514 flat angles C4'-P-C4' energy: -55.984 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -70.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -918.901818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.901818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.901818 (E_RNA) where: Base-Base interactions energy: -631.076 where: short stacking energy: -277.707 Base-Backbone interact. energy: -1.294 local terms energy: -286.531213 where: bonds (distance) C4'-P energy: -50.863 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -46.187 tors. eta vs tors. theta energy: -81.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -855.018627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.018627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.018627 (E_RNA) where: Base-Base interactions energy: -564.898 where: short stacking energy: -249.753 Base-Backbone interact. energy: -0.058 local terms energy: -290.062633 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -59.816 flat angles C4'-P-C4' energy: -57.951 flat angles P-C4'-P energy: -45.378 tors. eta vs tors. theta energy: -78.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -769.774087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.774087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.774087 (E_RNA) where: Base-Base interactions energy: -482.832 where: short stacking energy: -230.075 Base-Backbone interact. energy: -1.493 local terms energy: -285.449587 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -61.685 flat angles C4'-P-C4' energy: -58.834 flat angles P-C4'-P energy: -42.932 tors. eta vs tors. theta energy: -71.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -715.515064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.515064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.515064 (E_RNA) where: Base-Base interactions energy: -487.692 where: short stacking energy: -210.019 Base-Backbone interact. energy: 0.102 local terms energy: -227.924887 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -40.219 tors. eta vs tors. theta energy: -53.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -627.985023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.985023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.985023 (E_RNA) where: Base-Base interactions energy: -391.324 where: short stacking energy: -191.632 Base-Backbone interact. energy: -0.604 local terms energy: -236.056580 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -38.675 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -520.111663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.111663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.111663 (E_RNA) where: Base-Base interactions energy: -316.073 where: short stacking energy: -147.445 Base-Backbone interact. energy: 2.350 local terms energy: -206.388856 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -40.796 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: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -501.012916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.012916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.012916 (E_RNA) where: Base-Base interactions energy: -302.758 where: short stacking energy: -148.172 Base-Backbone interact. energy: 0.904 local terms energy: -199.159102 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -53.318 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -19.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -312.715855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.715855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.715855 (E_RNA) where: Base-Base interactions energy: -122.262 where: short stacking energy: -85.240 Base-Backbone interact. energy: -1.816 local terms energy: -188.638452 where: bonds (distance) C4'-P energy: -55.551 bonds (distance) P-C4' energy: -57.862 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -5.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -227.167146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.167146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.167146 (E_RNA) where: Base-Base interactions energy: -78.890 where: short stacking energy: -74.018 Base-Backbone interact. energy: -0.865 local terms energy: -147.411673 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -50.613 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: 14.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -941.849992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.849992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.849992 (E_RNA) where: Base-Base interactions energy: -642.544 where: short stacking energy: -278.365 Base-Backbone interact. energy: -1.239 local terms energy: -298.066684 where: bonds (distance) C4'-P energy: -50.782 bonds (distance) P-C4' energy: -59.909 flat angles C4'-P-C4' energy: -60.736 flat angles P-C4'-P energy: -40.234 tors. eta vs tors. theta energy: -86.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -907.368272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.368272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.368272 (E_RNA) where: Base-Base interactions energy: -629.963 where: short stacking energy: -259.101 Base-Backbone interact. energy: -1.049 local terms energy: -276.356872 where: bonds (distance) C4'-P energy: -57.440 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -45.616 tors. eta vs tors. theta energy: -70.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -859.358846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.358846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.358846 (E_RNA) where: Base-Base interactions energy: -576.254 where: short stacking energy: -262.062 Base-Backbone interact. energy: -1.153 local terms energy: -281.951506 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -63.256 flat angles P-C4'-P energy: -43.069 tors. eta vs tors. theta energy: -71.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -809.035270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.035270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.035270 (E_RNA) where: Base-Base interactions energy: -530.929 where: short stacking energy: -262.856 Base-Backbone interact. energy: -0.784 local terms energy: -277.322629 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -57.443 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -82.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -734.447004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.447004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.447004 (E_RNA) where: Base-Base interactions energy: -491.700 where: short stacking energy: -221.045 Base-Backbone interact. energy: -0.018 local terms energy: -242.728989 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -55.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -624.301408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.301408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.301408 (E_RNA) where: Base-Base interactions energy: -406.727 where: short stacking energy: -195.407 Base-Backbone interact. energy: -1.240 local terms energy: -216.333908 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -53.826 flat angles C4'-P-C4' energy: -53.416 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -41.166 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: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -531.651358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.651358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.651358 (E_RNA) where: Base-Base interactions energy: -327.042 where: short stacking energy: -156.484 Base-Backbone interact. energy: -0.136 local terms energy: -204.472932 where: bonds (distance) C4'-P energy: -48.612 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -52.402 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -514.212756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.212756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.212756 (E_RNA) where: Base-Base interactions energy: -306.396 where: short stacking energy: -161.018 Base-Backbone interact. energy: -0.807 local terms energy: -207.009736 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -44.768 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -332.210611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.210611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.210611 (E_RNA) where: Base-Base interactions energy: -156.998 where: short stacking energy: -104.545 Base-Backbone interact. energy: -0.995 local terms energy: -174.217278 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -56.365 flat angles C4'-P-C4' energy: -53.198 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: 0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -239.722552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.722552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.722552 (E_RNA) where: Base-Base interactions energy: -78.032 where: short stacking energy: -75.517 Base-Backbone interact. energy: -1.402 local terms energy: -160.288356 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -56.387 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: 8.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -931.686356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.686356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.686356 (E_RNA) where: Base-Base interactions energy: -633.273 where: short stacking energy: -275.959 Base-Backbone interact. energy: -0.870 local terms energy: -297.543639 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -60.707 flat angles C4'-P-C4' energy: -64.110 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -86.099 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: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -898.128869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.128869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.128869 (E_RNA) where: Base-Base interactions energy: -619.916 where: short stacking energy: -260.530 Base-Backbone interact. energy: 1.386 local terms energy: -279.598318 where: bonds (distance) C4'-P energy: -56.505 bonds (distance) P-C4' energy: -56.301 flat angles C4'-P-C4' energy: -58.781 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -75.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -881.009276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.009276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.009276 (E_RNA) where: Base-Base interactions energy: -625.381 where: short stacking energy: -249.509 Base-Backbone interact. energy: -1.323 local terms energy: -254.306089 where: bonds (distance) C4'-P energy: -49.200 bonds (distance) P-C4' energy: -48.861 flat angles C4'-P-C4' energy: -60.296 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -61.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -794.967064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.967064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.967064 (E_RNA) where: Base-Base interactions energy: -521.737 where: short stacking energy: -248.552 Base-Backbone interact. energy: -1.602 local terms energy: -271.627559 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -59.613 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -43.026 tors. eta vs tors. theta energy: -78.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -759.046769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.046769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.046769 (E_RNA) where: Base-Base interactions energy: -488.806 where: short stacking energy: -231.177 Base-Backbone interact. energy: -1.308 local terms energy: -268.932755 where: bonds (distance) C4'-P energy: -52.750 bonds (distance) P-C4' energy: -62.019 flat angles C4'-P-C4' energy: -57.971 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -67.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -613.918162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.918162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.918162 (E_RNA) where: Base-Base interactions energy: -380.262 where: short stacking energy: -186.025 Base-Backbone interact. energy: 3.229 local terms energy: -236.884888 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -53.539 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -579.888948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.888948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.888948 (E_RNA) where: Base-Base interactions energy: -349.228 where: short stacking energy: -156.359 Base-Backbone interact. energy: -0.536 local terms energy: -230.125025 where: bonds (distance) C4'-P energy: -56.575 bonds (distance) P-C4' energy: -57.154 flat angles C4'-P-C4' energy: -56.714 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -479.756156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.756156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.756156 (E_RNA) where: Base-Base interactions energy: -296.450 where: short stacking energy: -143.637 Base-Backbone interact. energy: -0.781 local terms energy: -182.525099 where: bonds (distance) C4'-P energy: -51.563 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -15.876 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: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -375.858088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.858088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.858088 (E_RNA) where: Base-Base interactions energy: -193.601 where: short stacking energy: -98.094 Base-Backbone interact. energy: 2.303 local terms energy: -184.559995 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -9.738 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: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -225.461715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.461715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.461715 (E_RNA) where: Base-Base interactions energy: -82.019 where: short stacking energy: -67.349 Base-Backbone interact. energy: -1.027 local terms energy: -142.414912 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -50.192 flat angles C4'-P-C4' energy: -39.802 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: 9.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -940.619527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.619527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.619527 (E_RNA) where: Base-Base interactions energy: -637.148 where: short stacking energy: -280.117 Base-Backbone interact. energy: -0.950 local terms energy: -302.521408 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -54.613 flat angles C4'-P-C4' energy: -63.656 flat angles P-C4'-P energy: -46.231 tors. eta vs tors. theta energy: -91.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -898.335960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.335960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.335960 (E_RNA) where: Base-Base interactions energy: -605.903 where: short stacking energy: -280.992 Base-Backbone interact. energy: -3.094 local terms energy: -289.338976 where: bonds (distance) C4'-P energy: -56.791 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -62.743 flat angles P-C4'-P energy: -40.282 tors. eta vs tors. theta energy: -81.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -869.372782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.372782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.372782 (E_RNA) where: Base-Base interactions energy: -609.278 where: short stacking energy: -240.861 Base-Backbone interact. energy: -0.673 local terms energy: -259.421707 where: bonds (distance) C4'-P energy: -56.946 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -57.619 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -65.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -792.143431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.143431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.143431 (E_RNA) where: Base-Base interactions energy: -523.708 where: short stacking energy: -259.132 Base-Backbone interact. energy: -1.983 local terms energy: -266.452679 where: bonds (distance) C4'-P energy: -52.039 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -53.227 flat angles P-C4'-P energy: -37.613 tors. eta vs tors. theta energy: -72.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -755.026274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.026274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.026274 (E_RNA) where: Base-Base interactions energy: -506.897 where: short stacking energy: -218.450 Base-Backbone interact. energy: 1.900 local terms energy: -250.029128 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -53.595 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -62.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -616.702810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.702810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.702810 (E_RNA) where: Base-Base interactions energy: -379.508 where: short stacking energy: -191.769 Base-Backbone interact. energy: 1.478 local terms energy: -238.672593 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -51.079 flat angles C4'-P-C4' energy: -54.795 flat angles P-C4'-P energy: -36.750 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -567.609561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.609561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.609561 (E_RNA) where: Base-Base interactions energy: -346.674 where: short stacking energy: -176.041 Base-Backbone interact. energy: 0.311 local terms energy: -221.246591 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -58.181 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -520.247115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.247115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.247115 (E_RNA) where: Base-Base interactions energy: -306.183 where: short stacking energy: -166.050 Base-Backbone interact. energy: 0.941 local terms energy: -215.005292 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -50.119 flat angles P-C4'-P energy: -44.388 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -359.206461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.206461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.206461 (E_RNA) where: Base-Base interactions energy: -186.014 where: short stacking energy: -101.563 Base-Backbone interact. energy: 1.779 local terms energy: -174.970996 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -9.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -250.231255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.231255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.231255 (E_RNA) where: Base-Base interactions energy: -94.871 where: short stacking energy: -69.008 Base-Backbone interact. energy: -0.225 local terms energy: -155.135006 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -51.560 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: 2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -946.772115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.772115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.772115 (E_RNA) where: Base-Base interactions energy: -650.813 where: short stacking energy: -270.716 Base-Backbone interact. energy: -0.122 local terms energy: -295.837888 where: bonds (distance) C4'-P energy: -53.333 bonds (distance) P-C4' energy: -55.542 flat angles C4'-P-C4' energy: -60.969 flat angles P-C4'-P energy: -43.538 tors. eta vs tors. theta energy: -82.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -901.204666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.204666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.204666 (E_RNA) where: Base-Base interactions energy: -636.753 where: short stacking energy: -248.105 Base-Backbone interact. energy: -3.263 local terms energy: -261.188726 where: bonds (distance) C4'-P energy: -52.035 bonds (distance) P-C4' energy: -52.913 flat angles C4'-P-C4' energy: -60.643 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -64.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -847.894488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.894488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.894488 (E_RNA) where: Base-Base interactions energy: -580.541 where: short stacking energy: -262.385 Base-Backbone interact. energy: -2.456 local terms energy: -264.898034 where: bonds (distance) C4'-P energy: -52.375 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -56.893 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -71.533 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: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -776.171638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.171638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.171638 (E_RNA) where: Base-Base interactions energy: -523.686 where: short stacking energy: -241.150 Base-Backbone interact. energy: -1.124 local terms energy: -251.361702 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -58.489 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -75.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -773.108305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.108305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.108305 (E_RNA) where: Base-Base interactions energy: -507.918 where: short stacking energy: -216.918 Base-Backbone interact. energy: -0.556 local terms energy: -264.634309 where: bonds (distance) C4'-P energy: -60.557 bonds (distance) P-C4' energy: -50.577 flat angles C4'-P-C4' energy: -64.180 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -55.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -636.751628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.751628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.751628 (E_RNA) where: Base-Base interactions energy: -403.176 where: short stacking energy: -177.483 Base-Backbone interact. energy: -1.604 local terms energy: -231.971813 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -62.568 flat angles P-C4'-P energy: -36.733 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -609.213288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.213288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.213288 (E_RNA) where: Base-Base interactions energy: -385.537 where: short stacking energy: -196.182 Base-Backbone interact. energy: -0.999 local terms energy: -222.677239 where: bonds (distance) C4'-P energy: -50.907 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -48.304 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: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -471.922952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.922952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.922952 (E_RNA) where: Base-Base interactions energy: -265.458 where: short stacking energy: -137.921 Base-Backbone interact. energy: -0.566 local terms energy: -205.899325 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -36.231 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: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -360.628602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.628602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.628602 (E_RNA) where: Base-Base interactions energy: -185.088 where: short stacking energy: -99.430 Base-Backbone interact. energy: -0.697 local terms energy: -174.843492 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -58.478 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -9.044 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: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -234.066241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.066241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.066241 (E_RNA) where: Base-Base interactions energy: -94.147 where: short stacking energy: -81.089 Base-Backbone interact. energy: 2.152 local terms energy: -142.070710 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: 5.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -940.458656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.458656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.458656 (E_RNA) where: Base-Base interactions energy: -662.788 where: short stacking energy: -259.748 Base-Backbone interact. energy: -1.686 local terms energy: -275.984668 where: bonds (distance) C4'-P energy: -57.355 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -62.231 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -76.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -897.982447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.982447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.982447 (E_RNA) where: Base-Base interactions energy: -616.238 where: short stacking energy: -235.424 Base-Backbone interact. energy: -1.420 local terms energy: -280.323864 where: bonds (distance) C4'-P energy: -58.394 bonds (distance) P-C4' energy: -55.178 flat angles C4'-P-C4' energy: -60.915 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -68.890 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: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -843.005176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.005176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.005176 (E_RNA) where: Base-Base interactions energy: -562.337 where: short stacking energy: -238.243 Base-Backbone interact. energy: -2.818 local terms energy: -277.850580 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -60.794 flat angles C4'-P-C4' energy: -56.001 flat angles P-C4'-P energy: -44.133 tors. eta vs tors. theta energy: -75.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -791.168975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.168975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.168975 (E_RNA) where: Base-Base interactions energy: -507.118 where: short stacking energy: -239.389 Base-Backbone interact. energy: -1.273 local terms energy: -282.777956 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -60.713 flat angles P-C4'-P energy: -45.638 tors. eta vs tors. theta energy: -82.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -752.701996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.701996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.701996 (E_RNA) where: Base-Base interactions energy: -513.047 where: short stacking energy: -223.974 Base-Backbone interact. energy: -1.848 local terms energy: -237.807521 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -43.451 tors. eta vs tors. theta energy: -54.248 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: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -654.177943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.177943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.177943 (E_RNA) where: Base-Base interactions energy: -428.186 where: short stacking energy: -205.563 Base-Backbone interact. energy: 0.427 local terms energy: -226.418700 where: bonds (distance) C4'-P energy: -50.191 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -41.239 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -606.629628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.629628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.629628 (E_RNA) where: Base-Base interactions energy: -378.739 where: short stacking energy: -195.403 Base-Backbone interact. energy: -0.200 local terms energy: -227.691225 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -59.808 flat angles C4'-P-C4' energy: -54.735 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -521.492941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.492941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.492941 (E_RNA) where: Base-Base interactions energy: -291.589 where: short stacking energy: -170.870 Base-Backbone interact. energy: 0.910 local terms energy: -230.814790 where: bonds (distance) C4'-P energy: -65.187 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -53.018 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -365.031183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.031183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.031183 (E_RNA) where: Base-Base interactions energy: -200.249 where: short stacking energy: -103.403 Base-Backbone interact. energy: -0.732 local terms energy: -164.049827 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -20.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -238.081572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.081572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.081572 (E_RNA) where: Base-Base interactions energy: -79.077 where: short stacking energy: -73.293 Base-Backbone interact. energy: -0.863 local terms energy: -158.141760 where: bonds (distance) C4'-P energy: -48.470 bonds (distance) P-C4' energy: -51.969 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: 1.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -945.774702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.774702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.774702 (E_RNA) where: Base-Base interactions energy: -641.764 where: short stacking energy: -275.274 Base-Backbone interact. energy: -1.266 local terms energy: -302.744412 where: bonds (distance) C4'-P energy: -60.044 bonds (distance) P-C4' energy: -51.120 flat angles C4'-P-C4' energy: -61.411 flat angles P-C4'-P energy: -44.971 tors. eta vs tors. theta energy: -85.198 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: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -901.351652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.351652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.351652 (E_RNA) where: Base-Base interactions energy: -619.542 where: short stacking energy: -251.487 Base-Backbone interact. energy: -3.370 local terms energy: -278.440127 where: bonds (distance) C4'-P energy: -57.574 bonds (distance) P-C4' energy: -60.281 flat angles C4'-P-C4' energy: -58.318 flat angles P-C4'-P energy: -37.080 tors. eta vs tors. theta energy: -65.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -831.677348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.677348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.677348 (E_RNA) where: Base-Base interactions energy: -558.314 where: short stacking energy: -252.337 Base-Backbone interact. energy: -1.379 local terms energy: -271.984483 where: bonds (distance) C4'-P energy: -50.085 bonds (distance) P-C4' energy: -55.911 flat angles C4'-P-C4' energy: -60.665 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -66.667 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: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -781.598824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.598824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.598824 (E_RNA) where: Base-Base interactions energy: -526.989 where: short stacking energy: -228.613 Base-Backbone interact. energy: -1.779 local terms energy: -252.831372 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -56.263 flat angles C4'-P-C4' energy: -54.437 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -67.025 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: 265 Temperature: 1.100000 Total energy: -768.161201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.161201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.161201 (E_RNA) where: Base-Base interactions energy: -507.654 where: short stacking energy: -238.046 Base-Backbone interact. energy: 0.856 local terms energy: -261.363646 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -52.883 flat angles C4'-P-C4' energy: -59.868 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -66.360 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: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -637.977164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.977164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.977164 (E_RNA) where: Base-Base interactions energy: -413.543 where: short stacking energy: -205.508 Base-Backbone interact. energy: -0.669 local terms energy: -223.765240 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -51.380 flat angles C4'-P-C4' energy: -56.596 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -560.713764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.713764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.713764 (E_RNA) where: Base-Base interactions energy: -346.433 where: short stacking energy: -177.609 Base-Backbone interact. energy: 2.166 local terms energy: -216.446564 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -44.958 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: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -472.168182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.168182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.168182 (E_RNA) where: Base-Base interactions energy: -274.772 where: short stacking energy: -140.758 Base-Backbone interact. energy: -1.696 local terms energy: -195.699862 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -53.768 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -25.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -353.211754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.211754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.211754 (E_RNA) where: Base-Base interactions energy: -172.983 where: short stacking energy: -91.700 Base-Backbone interact. energy: 3.999 local terms energy: -184.227320 where: bonds (distance) C4'-P energy: -51.076 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -7.390 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: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -249.454597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.454597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.454597 (E_RNA) where: Base-Base interactions energy: -110.653 where: short stacking energy: -108.932 Base-Backbone interact. energy: -0.851 local terms energy: -137.951125 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -0.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -967.463094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.463094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.463094 (E_RNA) where: Base-Base interactions energy: -665.151 where: short stacking energy: -281.780 Base-Backbone interact. energy: -0.824 local terms energy: -301.488054 where: bonds (distance) C4'-P energy: -56.829 bonds (distance) P-C4' energy: -60.285 flat angles C4'-P-C4' energy: -64.966 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -82.512 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: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -877.682783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.682783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.682783 (E_RNA) where: Base-Base interactions energy: -614.224 where: short stacking energy: -253.394 Base-Backbone interact. energy: -3.908 local terms energy: -259.550076 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -60.277 flat angles C4'-P-C4' energy: -58.909 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -62.657 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: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -818.469739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.469739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.469739 (E_RNA) where: Base-Base interactions energy: -522.795 where: short stacking energy: -245.026 Base-Backbone interact. energy: -1.387 local terms energy: -294.288668 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -57.082 flat angles C4'-P-C4' energy: -65.581 flat angles P-C4'-P energy: -41.454 tors. eta vs tors. theta energy: -78.083 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: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -782.659636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.659636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.659636 (E_RNA) where: Base-Base interactions energy: -519.917 where: short stacking energy: -240.278 Base-Backbone interact. energy: -0.084 local terms energy: -262.659147 where: bonds (distance) C4'-P energy: -53.553 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -58.585 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -76.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -749.642794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.642794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.642794 (E_RNA) where: Base-Base interactions energy: -482.668 where: short stacking energy: -242.238 Base-Backbone interact. energy: 0.657 local terms energy: -267.631388 where: bonds (distance) C4'-P energy: -57.671 bonds (distance) P-C4' energy: -54.354 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -76.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -633.498475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.498475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.498475 (E_RNA) where: Base-Base interactions energy: -403.651 where: short stacking energy: -183.046 Base-Backbone interact. energy: -0.063 local terms energy: -229.784286 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -53.549 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -53.443 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: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -525.130938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.130938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.130938 (E_RNA) where: Base-Base interactions energy: -304.243 where: short stacking energy: -157.471 Base-Backbone interact. energy: 0.989 local terms energy: -221.877100 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -54.205 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -44.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -491.393270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.393270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.393270 (E_RNA) where: Base-Base interactions energy: -300.816 where: short stacking energy: -160.257 Base-Backbone interact. energy: -0.217 local terms energy: -190.360790 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -54.123 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -32.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -366.842646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.842646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.842646 (E_RNA) where: Base-Base interactions energy: -191.623 where: short stacking energy: -122.143 Base-Backbone interact. energy: 1.558 local terms energy: -176.777641 where: bonds (distance) C4'-P energy: -48.312 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -5.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -253.380663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.380663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.380663 (E_RNA) where: Base-Base interactions energy: -93.358 where: short stacking energy: -71.440 Base-Backbone interact. energy: 0.128 local terms energy: -160.149788 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -55.352 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -6.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -941.444022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.444022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.444022 (E_RNA) where: Base-Base interactions energy: -634.029 where: short stacking energy: -295.647 Base-Backbone interact. energy: -1.938 local terms energy: -305.477091 where: bonds (distance) C4'-P energy: -54.414 bonds (distance) P-C4' energy: -61.221 flat angles C4'-P-C4' energy: -63.943 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -91.218 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: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -892.557920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.557920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.557920 (E_RNA) where: Base-Base interactions energy: -614.764 where: short stacking energy: -220.205 Base-Backbone interact. energy: -1.901 local terms energy: -275.893197 where: bonds (distance) C4'-P energy: -62.754 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -60.451 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -64.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -822.855987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.855987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.855987 (E_RNA) where: Base-Base interactions energy: -554.928 where: short stacking energy: -247.044 Base-Backbone interact. energy: -0.861 local terms energy: -267.067608 where: bonds (distance) C4'-P energy: -58.440 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -41.038 tors. eta vs tors. theta energy: -66.602 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: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -814.380285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.380285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.380285 (E_RNA) where: Base-Base interactions energy: -517.364 where: short stacking energy: -247.402 Base-Backbone interact. energy: -0.163 local terms energy: -296.853650 where: bonds (distance) C4'-P energy: -58.538 bonds (distance) P-C4' energy: -58.126 flat angles C4'-P-C4' energy: -61.546 flat angles P-C4'-P energy: -43.241 tors. eta vs tors. theta energy: -75.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -749.287552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.287552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.287552 (E_RNA) where: Base-Base interactions energy: -479.436 where: short stacking energy: -246.564 Base-Backbone interact. energy: -1.471 local terms energy: -268.380366 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -59.090 flat angles P-C4'-P energy: -42.359 tors. eta vs tors. theta energy: -74.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -614.785120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.785120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.785120 (E_RNA) where: Base-Base interactions energy: -383.250 where: short stacking energy: -186.886 Base-Backbone interact. energy: -0.582 local terms energy: -230.952862 where: bonds (distance) C4'-P energy: -54.721 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -55.786 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -513.242441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.242441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.242441 (E_RNA) where: Base-Base interactions energy: -304.313 where: short stacking energy: -148.397 Base-Backbone interact. energy: -2.031 local terms energy: -206.898197 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -35.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -482.957692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.957692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.957692 (E_RNA) where: Base-Base interactions energy: -270.349 where: short stacking energy: -139.145 Base-Backbone interact. energy: -0.549 local terms energy: -212.060064 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -58.394 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -351.858409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.858409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.858409 (E_RNA) where: Base-Base interactions energy: -167.722 where: short stacking energy: -94.887 Base-Backbone interact. energy: -1.488 local terms energy: -182.648968 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -46.052 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -10.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -233.269030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.269030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.269030 (E_RNA) where: Base-Base interactions energy: -94.558 where: short stacking energy: -75.636 Base-Backbone interact. energy: 1.129 local terms energy: -139.840002 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -53.241 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: 3.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -931.270185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.270185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.270185 (E_RNA) where: Base-Base interactions energy: -627.281 where: short stacking energy: -279.259 Base-Backbone interact. energy: -1.706 local terms energy: -302.282832 where: bonds (distance) C4'-P energy: -51.648 bonds (distance) P-C4' energy: -60.897 flat angles C4'-P-C4' energy: -64.471 flat angles P-C4'-P energy: -40.681 tors. eta vs tors. theta energy: -84.585 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: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -909.979390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.979390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.979390 (E_RNA) where: Base-Base interactions energy: -643.031 where: short stacking energy: -244.040 Base-Backbone interact. energy: -2.340 local terms energy: -264.608475 where: bonds (distance) C4'-P energy: -53.920 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -56.100 flat angles P-C4'-P energy: -37.734 tors. eta vs tors. theta energy: -70.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -777.282692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.282692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.282692 (E_RNA) where: Base-Base interactions energy: -513.477 where: short stacking energy: -230.295 Base-Backbone interact. energy: -1.060 local terms energy: -262.745970 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -59.741 flat angles C4'-P-C4' energy: -61.106 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -70.736 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: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -822.070028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.070028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.070028 (E_RNA) where: Base-Base interactions energy: -549.843 where: short stacking energy: -245.357 Base-Backbone interact. energy: -0.004 local terms energy: -272.222079 where: bonds (distance) C4'-P energy: -51.197 bonds (distance) P-C4' energy: -57.086 flat angles C4'-P-C4' energy: -57.710 flat angles P-C4'-P energy: -37.996 tors. eta vs tors. theta energy: -68.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -654.282389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.282389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.282389 (E_RNA) where: Base-Base interactions energy: -406.220 where: short stacking energy: -188.060 Base-Backbone interact. energy: -0.093 local terms energy: -247.969659 where: bonds (distance) C4'-P energy: -54.542 bonds (distance) P-C4' energy: -55.286 flat angles C4'-P-C4' energy: -53.828 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -56.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -745.463155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.463155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.463155 (E_RNA) where: Base-Base interactions energy: -477.240 where: short stacking energy: -234.088 Base-Backbone interact. energy: 1.953 local terms energy: -270.176927 where: bonds (distance) C4'-P energy: -51.465 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -61.259 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -70.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -564.166904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.166904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.166904 (E_RNA) where: Base-Base interactions energy: -347.376 where: short stacking energy: -180.459 Base-Backbone interact. energy: 0.354 local terms energy: -217.144579 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -53.488 flat angles C4'-P-C4' energy: -58.655 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -484.076120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.076120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.076120 (E_RNA) where: Base-Base interactions energy: -281.556 where: short stacking energy: -128.398 Base-Backbone interact. energy: -1.029 local terms energy: -201.491418 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -328.816618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.816618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.816618 (E_RNA) where: Base-Base interactions energy: -152.702 where: short stacking energy: -85.826 Base-Backbone interact. energy: -2.412 local terms energy: -173.702487 where: bonds (distance) C4'-P energy: -43.213 bonds (distance) P-C4' energy: -53.592 flat angles C4'-P-C4' energy: -48.665 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -8.259 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: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -250.363503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.363503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.363503 (E_RNA) where: Base-Base interactions energy: -90.068 where: short stacking energy: -60.402 Base-Backbone interact. energy: -2.252 local terms energy: -158.043621 where: bonds (distance) C4'-P energy: -48.273 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: 13.294 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: 269 Temperature: 0.900000 Total energy: -919.708234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.708234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.708234 (E_RNA) where: Base-Base interactions energy: -626.955 where: short stacking energy: -259.021 Base-Backbone interact. energy: -1.585 local terms energy: -291.168523 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -54.208 flat angles C4'-P-C4' energy: -57.951 flat angles P-C4'-P energy: -42.819 tors. eta vs tors. theta energy: -84.373 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: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -906.644811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.644811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.644811 (E_RNA) where: Base-Base interactions energy: -645.026 where: short stacking energy: -240.124 Base-Backbone interact. energy: -2.925 local terms energy: -258.693503 where: bonds (distance) C4'-P energy: -53.552 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -57.496 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -68.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -827.703557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.703557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.703557 (E_RNA) where: Base-Base interactions energy: -551.680 where: short stacking energy: -239.176 Base-Backbone interact. energy: -0.513 local terms energy: -275.510744 where: bonds (distance) C4'-P energy: -55.587 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -60.437 flat angles P-C4'-P energy: -45.233 tors. eta vs tors. theta energy: -69.261 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: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -804.614376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.614376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.614376 (E_RNA) where: Base-Base interactions energy: -540.508 where: short stacking energy: -240.906 Base-Backbone interact. energy: -1.486 local terms energy: -262.620371 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -52.069 flat angles C4'-P-C4' energy: -62.826 flat angles P-C4'-P energy: -36.551 tors. eta vs tors. theta energy: -68.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -678.732431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.732431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.732431 (E_RNA) where: Base-Base interactions energy: -441.970 where: short stacking energy: -198.702 Base-Backbone interact. energy: -1.779 local terms energy: -234.983910 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -60.901 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: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -689.958042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.958042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.958042 (E_RNA) where: Base-Base interactions energy: -441.974 where: short stacking energy: -208.250 Base-Backbone interact. energy: -1.999 local terms energy: -245.985786 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -55.704 flat angles C4'-P-C4' energy: -52.450 flat angles P-C4'-P energy: -41.853 tors. eta vs tors. theta energy: -61.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -552.027339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.027339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.027339 (E_RNA) where: Base-Base interactions energy: -312.582 where: short stacking energy: -154.760 Base-Backbone interact. energy: -0.938 local terms energy: -238.507635 where: bonds (distance) C4'-P energy: -49.805 bonds (distance) P-C4' energy: -58.330 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -44.078 tors. eta vs tors. theta energy: -34.224 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: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -496.090118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.090118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.090118 (E_RNA) where: Base-Base interactions energy: -294.552 where: short stacking energy: -152.320 Base-Backbone interact. energy: -1.538 local terms energy: -199.999903 where: bonds (distance) C4'-P energy: -47.800 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -40.063 tors. eta vs tors. theta energy: -23.543 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: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -331.069168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.069168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.069168 (E_RNA) where: Base-Base interactions energy: -164.254 where: short stacking energy: -96.120 Base-Backbone interact. energy: -0.131 local terms energy: -166.683890 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -52.765 flat angles C4'-P-C4' energy: -51.009 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -4.945 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: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -269.995603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.995603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.995603 (E_RNA) where: Base-Base interactions energy: -117.602 where: short stacking energy: -91.532 Base-Backbone interact. energy: 0.107 local terms energy: -152.500838 where: bonds (distance) C4'-P energy: -50.745 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: 3.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -909.760130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.760130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.760130 (E_RNA) where: Base-Base interactions energy: -628.575 where: short stacking energy: -258.312 Base-Backbone interact. energy: -2.690 local terms energy: -278.495007 where: bonds (distance) C4'-P energy: -51.215 bonds (distance) P-C4' energy: -59.118 flat angles C4'-P-C4' energy: -63.638 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -67.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -903.924482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.924482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.924482 (E_RNA) where: Base-Base interactions energy: -623.082 where: short stacking energy: -250.662 Base-Backbone interact. energy: -0.357 local terms energy: -280.484605 where: bonds (distance) C4'-P energy: -57.449 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -58.410 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -79.075 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: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -802.634200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.634200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.634200 (E_RNA) where: Base-Base interactions energy: -533.781 where: short stacking energy: -230.804 Base-Backbone interact. energy: 0.016 local terms energy: -268.870008 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -56.097 flat angles C4'-P-C4' energy: -61.768 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -68.731 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: 270 Temperature: 1.050000 Total energy: -824.416569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.416569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.416569 (E_RNA) where: Base-Base interactions energy: -560.163 where: short stacking energy: -257.084 Base-Backbone interact. energy: 0.473 local terms energy: -264.726438 where: bonds (distance) C4'-P energy: -51.062 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -64.978 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -68.344 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: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -710.217765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.217765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.217765 (E_RNA) where: Base-Base interactions energy: -447.165 where: short stacking energy: -215.478 Base-Backbone interact. energy: -1.581 local terms energy: -261.471946 where: bonds (distance) C4'-P energy: -50.042 bonds (distance) P-C4' energy: -57.329 flat angles C4'-P-C4' energy: -61.369 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -60.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -676.923787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.923787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.923787 (E_RNA) where: Base-Base interactions energy: -428.266 where: short stacking energy: -217.155 Base-Backbone interact. energy: -0.340 local terms energy: -248.317205 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -53.340 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -44.406 tors. eta vs tors. theta energy: -58.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -565.769864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.769864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.769864 (E_RNA) where: Base-Base interactions energy: -353.934 where: short stacking energy: -182.266 Base-Backbone interact. energy: 1.847 local terms energy: -213.683159 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -52.859 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -498.537184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.537184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.537184 (E_RNA) where: Base-Base interactions energy: -305.665 where: short stacking energy: -150.187 Base-Backbone interact. energy: -0.723 local terms energy: -192.149395 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -56.993 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -348.320459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.320459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.320459 (E_RNA) where: Base-Base interactions energy: -175.146 where: short stacking energy: -87.238 Base-Backbone interact. energy: -1.878 local terms energy: -171.296328 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -53.124 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -3.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -232.059110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.059110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.059110 (E_RNA) where: Base-Base interactions energy: -83.926 where: short stacking energy: -71.302 Base-Backbone interact. energy: 0.821 local terms energy: -148.954925 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -913.506073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.506073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.506073 (E_RNA) where: Base-Base interactions energy: -641.888 where: short stacking energy: -246.562 Base-Backbone interact. energy: -4.257 local terms energy: -267.360577 where: bonds (distance) C4'-P energy: -57.507 bonds (distance) P-C4' energy: -54.513 flat angles C4'-P-C4' energy: -58.809 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -68.696 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: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -927.774030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.774030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.774030 (E_RNA) where: Base-Base interactions energy: -639.365 where: short stacking energy: -273.417 Base-Backbone interact. energy: -1.231 local terms energy: -287.178001 where: bonds (distance) C4'-P energy: -58.263 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -56.081 flat angles P-C4'-P energy: -44.238 tors. eta vs tors. theta energy: -81.820 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: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -800.732343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.732343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.732343 (E_RNA) where: Base-Base interactions energy: -519.848 where: short stacking energy: -226.146 Base-Backbone interact. energy: -1.895 local terms energy: -278.989713 where: bonds (distance) C4'-P energy: -53.862 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -63.393 flat angles P-C4'-P energy: -45.816 tors. eta vs tors. theta energy: -70.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -845.102553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.102553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.102553 (E_RNA) where: Base-Base interactions energy: -578.528 where: short stacking energy: -261.726 Base-Backbone interact. energy: -0.650 local terms energy: -265.924300 where: bonds (distance) C4'-P energy: -52.146 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -57.941 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -78.966 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: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -716.806179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.806179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.806179 (E_RNA) where: Base-Base interactions energy: -474.575 where: short stacking energy: -220.769 Base-Backbone interact. energy: -0.520 local terms energy: -241.711602 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -55.630 flat angles C4'-P-C4' energy: -50.198 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -60.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -685.205924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.205924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.205924 (E_RNA) where: Base-Base interactions energy: -433.701 where: short stacking energy: -220.613 Base-Backbone interact. energy: 0.115 local terms energy: -251.619781 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -53.643 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -62.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -552.885336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.885336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.885336 (E_RNA) where: Base-Base interactions energy: -356.298 where: short stacking energy: -167.310 Base-Backbone interact. energy: 5.749 local terms energy: -202.336214 where: bonds (distance) C4'-P energy: -51.505 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -37.138 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: 271 Temperature: 1.250000 Total energy: -417.919909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.919909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.919909 (E_RNA) where: Base-Base interactions energy: -233.991 where: short stacking energy: -121.504 Base-Backbone interact. energy: -1.116 local terms energy: -182.812707 where: bonds (distance) C4'-P energy: -52.018 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -14.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -327.597718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.597718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.597718 (E_RNA) where: Base-Base interactions energy: -158.285 where: short stacking energy: -104.199 Base-Backbone interact. energy: -1.791 local terms energy: -167.522109 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -54.617 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -3.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -238.970164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.970164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.970164 (E_RNA) where: Base-Base interactions energy: -77.348 where: short stacking energy: -76.630 Base-Backbone interact. energy: -1.059 local terms energy: -160.562974 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: 2.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -943.818036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.818036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.818036 (E_RNA) where: Base-Base interactions energy: -636.317 where: short stacking energy: -277.857 Base-Backbone interact. energy: -1.164 local terms energy: -306.336441 where: bonds (distance) C4'-P energy: -60.329 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -60.223 flat angles P-C4'-P energy: -44.751 tors. eta vs tors. theta energy: -93.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -893.462956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.462956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.462956 (E_RNA) where: Base-Base interactions energy: -620.286 where: short stacking energy: -249.816 Base-Backbone interact. energy: -2.725 local terms energy: -270.452631 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -54.045 flat angles C4'-P-C4' energy: -59.776 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -73.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -852.726575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.726575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.726575 (E_RNA) where: Base-Base interactions energy: -578.816 where: short stacking energy: -261.316 Base-Backbone interact. energy: -1.280 local terms energy: -272.630914 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -53.175 flat angles C4'-P-C4' energy: -54.928 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -77.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -781.053380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.053380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.053380 (E_RNA) where: Base-Base interactions energy: -517.089 where: short stacking energy: -224.350 Base-Backbone interact. energy: -2.543 local terms energy: -261.421163 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -57.381 flat angles P-C4'-P energy: -41.355 tors. eta vs tors. theta energy: -65.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -718.629381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.629381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.629381 (E_RNA) where: Base-Base interactions energy: -470.896 where: short stacking energy: -201.441 Base-Backbone interact. energy: -0.047 local terms energy: -247.686166 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -56.348 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -61.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -708.353622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.353622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.353622 (E_RNA) where: Base-Base interactions energy: -440.493 where: short stacking energy: -210.175 Base-Backbone interact. energy: 0.001 local terms energy: -267.861737 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -52.395 flat angles C4'-P-C4' energy: -61.352 flat angles P-C4'-P energy: -39.984 tors. eta vs tors. theta energy: -65.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -551.404485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.404485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.404485 (E_RNA) where: Base-Base interactions energy: -334.258 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.460 local terms energy: -216.686514 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -51.975 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -37.972 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: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -415.371283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.371283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.371283 (E_RNA) where: Base-Base interactions energy: -231.497 where: short stacking energy: -123.122 Base-Backbone interact. energy: -0.422 local terms energy: -183.451884 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -51.117 flat angles C4'-P-C4' energy: -53.194 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -15.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -342.794633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.794633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.794633 (E_RNA) where: Base-Base interactions energy: -167.823 where: short stacking energy: -97.939 Base-Backbone interact. energy: -0.826 local terms energy: -174.146011 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -51.222 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -10.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -241.509822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.509822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.509822 (E_RNA) where: Base-Base interactions energy: -95.125 where: short stacking energy: -64.147 Base-Backbone interact. energy: -0.300 local terms energy: -146.085151 where: bonds (distance) C4'-P energy: -52.264 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: 3.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -951.184322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.184322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.184322 (E_RNA) where: Base-Base interactions energy: -651.437 where: short stacking energy: -286.122 Base-Backbone interact. energy: 0.063 local terms energy: -299.809842 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -64.586 flat angles P-C4'-P energy: -45.366 tors. eta vs tors. theta energy: -85.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -893.547498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.547498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.547498 (E_RNA) where: Base-Base interactions energy: -627.961 where: short stacking energy: -229.200 Base-Backbone interact. energy: -0.187 local terms energy: -265.400338 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -60.140 flat angles C4'-P-C4' energy: -57.860 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -70.066 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: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -851.066436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.066436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.066436 (E_RNA) where: Base-Base interactions energy: -569.452 where: short stacking energy: -266.207 Base-Backbone interact. energy: -0.474 local terms energy: -281.140764 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -52.478 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -47.504 tors. eta vs tors. theta energy: -77.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -812.073114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.073114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.073114 (E_RNA) where: Base-Base interactions energy: -542.469 where: short stacking energy: -241.908 Base-Backbone interact. energy: 1.383 local terms energy: -270.987860 where: bonds (distance) C4'-P energy: -57.894 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -47.854 tors. eta vs tors. theta energy: -68.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -712.344554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.344554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.344554 (E_RNA) where: Base-Base interactions energy: -455.456 where: short stacking energy: -212.700 Base-Backbone interact. energy: -0.048 local terms energy: -256.840544 where: bonds (distance) C4'-P energy: -56.886 bonds (distance) P-C4' energy: -53.459 flat angles C4'-P-C4' energy: -59.860 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -54.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -746.234559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.234559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.234559 (E_RNA) where: Base-Base interactions energy: -494.097 where: short stacking energy: -225.467 Base-Backbone interact. energy: -1.503 local terms energy: -250.634792 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -59.884 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: -65.633 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: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -587.421036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.421036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.421036 (E_RNA) where: Base-Base interactions energy: -375.558 where: short stacking energy: -175.299 Base-Backbone interact. energy: 0.591 local terms energy: -212.453855 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -479.840324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.840324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.840324 (E_RNA) where: Base-Base interactions energy: -291.144 where: short stacking energy: -127.826 Base-Backbone interact. energy: -1.372 local terms energy: -187.324831 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -55.754 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -17.800 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: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -399.275426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.275426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.275426 (E_RNA) where: Base-Base interactions energy: -215.985 where: short stacking energy: -120.241 Base-Backbone interact. energy: -1.876 local terms energy: -181.414192 where: bonds (distance) C4'-P energy: -52.628 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -15.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -247.596765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.596765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.596765 (E_RNA) where: Base-Base interactions energy: -87.249 where: short stacking energy: -83.982 Base-Backbone interact. energy: -1.288 local terms energy: -159.060005 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -4.620 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: 274 Temperature: 0.900000 Total energy: -951.474461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.474461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.474461 (E_RNA) where: Base-Base interactions energy: -653.287 where: short stacking energy: -275.324 Base-Backbone interact. energy: -1.192 local terms energy: -296.995300 where: bonds (distance) C4'-P energy: -57.575 bonds (distance) P-C4' energy: -54.310 flat angles C4'-P-C4' energy: -63.810 flat angles P-C4'-P energy: -43.929 tors. eta vs tors. theta energy: -77.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -871.040670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.040670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.040670 (E_RNA) where: Base-Base interactions energy: -612.194 where: short stacking energy: -230.961 Base-Backbone interact. energy: -1.059 local terms energy: -257.786761 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -36.851 tors. eta vs tors. theta energy: -68.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -850.714989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.714989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.714989 (E_RNA) where: Base-Base interactions energy: -562.901 where: short stacking energy: -243.711 Base-Backbone interact. energy: -0.812 local terms energy: -287.001571 where: bonds (distance) C4'-P energy: -52.238 bonds (distance) P-C4' energy: -55.657 flat angles C4'-P-C4' energy: -60.268 flat angles P-C4'-P energy: -42.064 tors. eta vs tors. theta energy: -76.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -801.216637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.216637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.216637 (E_RNA) where: Base-Base interactions energy: -538.376 where: short stacking energy: -249.448 Base-Backbone interact. energy: -1.965 local terms energy: -260.875631 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -54.063 flat angles C4'-P-C4' energy: -57.362 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -72.119 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: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -719.600713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.600713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.600713 (E_RNA) where: Base-Base interactions energy: -461.233 where: short stacking energy: -213.365 Base-Backbone interact. energy: -0.850 local terms energy: -257.518108 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -60.054 flat angles C4'-P-C4' energy: -55.127 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -63.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -720.534172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.534172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.534172 (E_RNA) where: Base-Base interactions energy: -463.602 where: short stacking energy: -221.619 Base-Backbone interact. energy: -0.002 local terms energy: -256.929966 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -55.339 flat angles P-C4'-P energy: -38.281 tors. eta vs tors. theta energy: -72.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -554.665493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.665493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.665493 (E_RNA) where: Base-Base interactions energy: -322.008 where: short stacking energy: -168.378 Base-Backbone interact. energy: 2.115 local terms energy: -234.771991 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -55.616 flat angles C4'-P-C4' energy: -54.133 flat angles P-C4'-P energy: -41.964 tors. eta vs tors. theta energy: -40.026 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: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -597.473711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.473711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.473711 (E_RNA) where: Base-Base interactions energy: -382.191 where: short stacking energy: -184.241 Base-Backbone interact. energy: -2.413 local terms energy: -212.869499 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -21.521 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: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -384.425949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.425949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.425949 (E_RNA) where: Base-Base interactions energy: -203.055 where: short stacking energy: -115.689 Base-Backbone interact. energy: 0.883 local terms energy: -182.253845 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -21.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -246.154767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.154767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.154767 (E_RNA) where: Base-Base interactions energy: -86.507 where: short stacking energy: -66.986 Base-Backbone interact. energy: 2.664 local terms energy: -162.311677 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -0.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -949.843497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.843497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.843497 (E_RNA) where: Base-Base interactions energy: -661.201 where: short stacking energy: -281.402 Base-Backbone interact. energy: 0.332 local terms energy: -288.973722 where: bonds (distance) C4'-P energy: -54.074 bonds (distance) P-C4' energy: -59.817 flat angles C4'-P-C4' energy: -62.087 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -83.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -874.654707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.654707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.654707 (E_RNA) where: Base-Base interactions energy: -568.723 where: short stacking energy: -257.989 Base-Backbone interact. energy: -0.161 local terms energy: -305.770771 where: bonds (distance) C4'-P energy: -57.129 bonds (distance) P-C4' energy: -59.568 flat angles C4'-P-C4' energy: -61.512 flat angles P-C4'-P energy: -46.991 tors. eta vs tors. theta energy: -80.571 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: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -871.622823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.622823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.622823 (E_RNA) where: Base-Base interactions energy: -609.139 where: short stacking energy: -234.038 Base-Backbone interact. energy: 1.396 local terms energy: -263.880084 where: bonds (distance) C4'-P energy: -53.773 bonds (distance) P-C4' energy: -44.533 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -42.326 tors. eta vs tors. theta energy: -71.386 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: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -760.308505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.308505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.308505 (E_RNA) where: Base-Base interactions energy: -491.960 where: short stacking energy: -236.553 Base-Backbone interact. energy: -0.451 local terms energy: -267.898056 where: bonds (distance) C4'-P energy: -52.085 bonds (distance) P-C4' energy: -60.265 flat angles C4'-P-C4' energy: -55.364 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -68.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -763.579744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.579744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.579744 (E_RNA) where: Base-Base interactions energy: -525.468 where: short stacking energy: -216.660 Base-Backbone interact. energy: -1.344 local terms energy: -236.767676 where: bonds (distance) C4'-P energy: -57.135 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -55.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -708.098511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.098511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.098511 (E_RNA) where: Base-Base interactions energy: -448.717 where: short stacking energy: -203.834 Base-Backbone interact. energy: -0.238 local terms energy: -259.143262 where: bonds (distance) C4'-P energy: -51.284 bonds (distance) P-C4' energy: -56.670 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -39.225 tors. eta vs tors. theta energy: -59.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -549.261004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.261004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.261004 (E_RNA) where: Base-Base interactions energy: -337.664 where: short stacking energy: -176.471 Base-Backbone interact. energy: -1.736 local terms energy: -209.861003 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -52.927 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -30.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -510.688562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.688562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.688562 (E_RNA) where: Base-Base interactions energy: -305.532 where: short stacking energy: -158.679 Base-Backbone interact. energy: 1.769 local terms energy: -206.925154 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -56.992 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -347.433836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.433836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.433836 (E_RNA) where: Base-Base interactions energy: -174.416 where: short stacking energy: -105.782 Base-Backbone interact. energy: 0.939 local terms energy: -173.956872 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -5.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -242.253829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.253829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.253829 (E_RNA) where: Base-Base interactions energy: -97.346 where: short stacking energy: -84.964 Base-Backbone interact. energy: -0.699 local terms energy: -144.208890 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -3.045 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: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -949.531219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.531219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.531219 (E_RNA) where: Base-Base interactions energy: -658.833 where: short stacking energy: -287.776 Base-Backbone interact. energy: -0.271 local terms energy: -290.427321 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -61.158 flat angles C4'-P-C4' energy: -55.015 flat angles P-C4'-P energy: -42.953 tors. eta vs tors. theta energy: -82.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -869.482747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.482747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.482747 (E_RNA) where: Base-Base interactions energy: -583.611 where: short stacking energy: -260.255 Base-Backbone interact. energy: -2.210 local terms energy: -283.662079 where: bonds (distance) C4'-P energy: -48.489 bonds (distance) P-C4' energy: -58.057 flat angles C4'-P-C4' energy: -60.592 flat angles P-C4'-P energy: -40.457 tors. eta vs tors. theta energy: -76.066 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: 276 Temperature: 1.000000 Total energy: -871.498052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.498052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.498052 (E_RNA) where: Base-Base interactions energy: -607.512 where: short stacking energy: -232.546 Base-Backbone interact. energy: -0.499 local terms energy: -263.486922 where: bonds (distance) C4'-P energy: -49.830 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -53.018 flat angles P-C4'-P energy: -41.735 tors. eta vs tors. theta energy: -69.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -750.988470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.988470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.988470 (E_RNA) where: Base-Base interactions energy: -477.720 where: short stacking energy: -244.050 Base-Backbone interact. energy: -1.662 local terms energy: -271.606821 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -59.977 flat angles C4'-P-C4' energy: -57.138 flat angles P-C4'-P energy: -39.759 tors. eta vs tors. theta energy: -65.718 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: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -775.447908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.447908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.447908 (E_RNA) where: Base-Base interactions energy: -524.921 where: short stacking energy: -223.705 Base-Backbone interact. energy: -1.601 local terms energy: -248.925864 where: bonds (distance) C4'-P energy: -53.528 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -65.201 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: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -695.816766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.816766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.816766 (E_RNA) where: Base-Base interactions energy: -436.795 where: short stacking energy: -218.352 Base-Backbone interact. energy: -1.165 local terms energy: -257.856970 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -61.255 flat angles C4'-P-C4' energy: -55.622 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -64.914 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: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -518.009323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.009323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.009323 (E_RNA) where: Base-Base interactions energy: -318.448 where: short stacking energy: -140.816 Base-Backbone interact. energy: -1.669 local terms energy: -197.892209 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -52.383 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -28.994 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: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -507.648481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.648481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.648481 (E_RNA) where: Base-Base interactions energy: -314.949 where: short stacking energy: -150.463 Base-Backbone interact. energy: -2.102 local terms energy: -190.597354 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -28.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -358.028149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.028149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.028149 (E_RNA) where: Base-Base interactions energy: -180.660 where: short stacking energy: -101.854 Base-Backbone interact. energy: -0.420 local terms energy: -176.948795 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -52.432 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -8.666 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: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -233.976105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.976105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.976105 (E_RNA) where: Base-Base interactions energy: -83.360 where: short stacking energy: -75.219 Base-Backbone interact. energy: 0.802 local terms energy: -151.417366 where: bonds (distance) C4'-P energy: -52.450 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: 12.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -954.273125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.273125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.273125 (E_RNA) where: Base-Base interactions energy: -646.505 where: short stacking energy: -268.586 Base-Backbone interact. energy: -1.127 local terms energy: -306.641572 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -59.416 flat angles C4'-P-C4' energy: -62.898 flat angles P-C4'-P energy: -46.721 tors. eta vs tors. theta energy: -87.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -891.401842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.401842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.401842 (E_RNA) where: Base-Base interactions energy: -624.927 where: short stacking energy: -247.949 Base-Backbone interact. energy: -1.584 local terms energy: -264.890573 where: bonds (distance) C4'-P energy: -51.864 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -42.045 tors. eta vs tors. theta energy: -71.294 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: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -852.040346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.040346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.040346 (E_RNA) where: Base-Base interactions energy: -569.021 where: short stacking energy: -251.941 Base-Backbone interact. energy: -1.111 local terms energy: -281.908417 where: bonds (distance) C4'-P energy: -50.417 bonds (distance) P-C4' energy: -53.424 flat angles C4'-P-C4' energy: -58.083 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -81.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -790.728944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.728944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.728944 (E_RNA) where: Base-Base interactions energy: -517.814 where: short stacking energy: -226.466 Base-Backbone interact. energy: -0.760 local terms energy: -272.155439 where: bonds (distance) C4'-P energy: -59.149 bonds (distance) P-C4' energy: -51.468 flat angles C4'-P-C4' energy: -57.549 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -69.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -706.931508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.931508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.931508 (E_RNA) where: Base-Base interactions energy: -466.044 where: short stacking energy: -212.289 Base-Backbone interact. energy: -1.298 local terms energy: -239.589965 where: bonds (distance) C4'-P energy: -54.687 bonds (distance) P-C4' energy: -39.602 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -38.656 tors. eta vs tors. theta energy: -55.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -707.505954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.505954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.505954 (E_RNA) where: Base-Base interactions energy: -467.355 where: short stacking energy: -218.936 Base-Backbone interact. energy: -0.617 local terms energy: -239.534374 where: bonds (distance) C4'-P energy: -53.516 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -69.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -545.313683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.313683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.313683 (E_RNA) where: Base-Base interactions energy: -313.270 where: short stacking energy: -167.462 Base-Backbone interact. energy: -1.094 local terms energy: -230.949966 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -52.586 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -402.259040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.259040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.259040 (E_RNA) where: Base-Base interactions energy: -235.023 where: short stacking energy: -129.685 Base-Backbone interact. energy: 3.186 local terms energy: -170.421242 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -20.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -340.950688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.950688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.950688 (E_RNA) where: Base-Base interactions energy: -163.094 where: short stacking energy: -79.438 Base-Backbone interact. energy: 1.406 local terms energy: -179.262257 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -55.216 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -6.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -247.414172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.414172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.414172 (E_RNA) where: Base-Base interactions energy: -80.889 where: short stacking energy: -77.443 Base-Backbone interact. energy: -0.260 local terms energy: -166.265762 where: bonds (distance) C4'-P energy: -48.765 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -2.172 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: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -948.695170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.695170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.695170 (E_RNA) where: Base-Base interactions energy: -644.078 where: short stacking energy: -278.791 Base-Backbone interact. energy: -1.117 local terms energy: -303.500037 where: bonds (distance) C4'-P energy: -51.469 bonds (distance) P-C4' energy: -59.396 flat angles C4'-P-C4' energy: -55.561 flat angles P-C4'-P energy: -49.231 tors. eta vs tors. theta energy: -87.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -916.323234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.323234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.323234 (E_RNA) where: Base-Base interactions energy: -650.003 where: short stacking energy: -253.706 Base-Backbone interact. energy: -3.664 local terms energy: -262.656684 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -55.702 flat angles P-C4'-P energy: -37.294 tors. eta vs tors. theta energy: -72.421 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: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -838.559525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.559525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.559525 (E_RNA) where: Base-Base interactions energy: -558.129 where: short stacking energy: -247.937 Base-Backbone interact. energy: -1.121 local terms energy: -279.309259 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -56.890 flat angles C4'-P-C4' energy: -58.201 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -74.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -804.760057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.760057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.760057 (E_RNA) where: Base-Base interactions energy: -528.616 where: short stacking energy: -224.802 Base-Backbone interact. energy: -1.407 local terms energy: -274.736290 where: bonds (distance) C4'-P energy: -56.306 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -59.747 flat angles P-C4'-P energy: -42.043 tors. eta vs tors. theta energy: -72.729 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: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -700.760096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.760096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.760096 (E_RNA) where: Base-Base interactions energy: -442.640 where: short stacking energy: -200.749 Base-Backbone interact. energy: -1.306 local terms energy: -256.814109 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -59.126 flat angles C4'-P-C4' energy: -55.803 flat angles P-C4'-P energy: -38.975 tors. eta vs tors. theta energy: -55.101 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: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -705.100863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.100863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.100863 (E_RNA) where: Base-Base interactions energy: -459.872 where: short stacking energy: -225.387 Base-Backbone interact. energy: -0.869 local terms energy: -244.359679 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -52.578 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -71.445 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: 278 Temperature: 1.200000 Total energy: -562.145946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.145946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.145946 (E_RNA) where: Base-Base interactions energy: -351.601 where: short stacking energy: -189.296 Base-Backbone interact. energy: -1.302 local terms energy: -209.242674 where: bonds (distance) C4'-P energy: -48.759 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -403.398751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.398751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.398751 (E_RNA) where: Base-Base interactions energy: -227.738 where: short stacking energy: -102.096 Base-Backbone interact. energy: -3.536 local terms energy: -172.125288 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -37.134 tors. eta vs tors. theta energy: -3.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -326.957164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.957164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.957164 (E_RNA) where: Base-Base interactions energy: -148.192 where: short stacking energy: -79.120 Base-Backbone interact. energy: -0.260 local terms energy: -178.505173 where: bonds (distance) C4'-P energy: -53.699 bonds (distance) P-C4' energy: -50.739 flat angles C4'-P-C4' energy: -49.719 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -7.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -250.026400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.026400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.026400 (E_RNA) where: Base-Base interactions energy: -104.602 where: short stacking energy: -78.030 Base-Backbone interact. energy: 4.450 local terms energy: -149.874234 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: 0.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -944.465439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.465439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.465439 (E_RNA) where: Base-Base interactions energy: -650.091 where: short stacking energy: -298.393 Base-Backbone interact. energy: -1.145 local terms energy: -293.229537 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -61.259 flat angles C4'-P-C4' energy: -57.702 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -89.730 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: 279 Temperature: 0.950000 Total energy: -893.650931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.650931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.650931 (E_RNA) where: Base-Base interactions energy: -625.989 where: short stacking energy: -261.843 Base-Backbone interact. energy: -0.806 local terms energy: -266.856347 where: bonds (distance) C4'-P energy: -62.010 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -57.997 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -74.111 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: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -843.908041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.908041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.908041 (E_RNA) where: Base-Base interactions energy: -564.511 where: short stacking energy: -254.822 Base-Backbone interact. energy: 0.846 local terms energy: -280.243590 where: bonds (distance) C4'-P energy: -51.670 bonds (distance) P-C4' energy: -52.957 flat angles C4'-P-C4' energy: -62.018 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -73.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -794.281350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.281350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.281350 (E_RNA) where: Base-Base interactions energy: -524.522 where: short stacking energy: -205.349 Base-Backbone interact. energy: -1.042 local terms energy: -268.716924 where: bonds (distance) C4'-P energy: -58.025 bonds (distance) P-C4' energy: -57.878 flat angles C4'-P-C4' energy: -64.150 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -53.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -698.759969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.759969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.759969 (E_RNA) where: Base-Base interactions energy: -440.105 where: short stacking energy: -205.758 Base-Backbone interact. energy: -0.261 local terms energy: -258.393781 where: bonds (distance) C4'-P energy: -54.451 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -62.682 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -691.477713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.477713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.477713 (E_RNA) where: Base-Base interactions energy: -449.137 where: short stacking energy: -217.424 Base-Backbone interact. energy: -0.757 local terms energy: -241.583568 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -57.614 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -59.301 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: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -503.694200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.694200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.694200 (E_RNA) where: Base-Base interactions energy: -296.071 where: short stacking energy: -154.721 Base-Backbone interact. energy: -0.935 local terms energy: -206.688001 where: bonds (distance) C4'-P energy: -55.874 bonds (distance) P-C4' energy: -53.882 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -392.845000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.845000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.845000 (E_RNA) where: Base-Base interactions energy: -194.117 where: short stacking energy: -109.829 Base-Backbone interact. energy: -0.435 local terms energy: -198.293807 where: bonds (distance) C4'-P energy: -53.474 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -22.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -334.863297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.863297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.863297 (E_RNA) where: Base-Base interactions energy: -163.502 where: short stacking energy: -99.518 Base-Backbone interact. energy: -1.756 local terms energy: -169.604828 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -10.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -313.483298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.483298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.483298 (E_RNA) where: Base-Base interactions energy: -126.888 where: short stacking energy: -98.546 Base-Backbone interact. energy: 0.166 local terms energy: -186.760853 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -4.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -954.978517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.978517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.978517 (E_RNA) where: Base-Base interactions energy: -649.687 where: short stacking energy: -298.107 Base-Backbone interact. energy: -0.886 local terms energy: -304.405760 where: bonds (distance) C4'-P energy: -60.395 bonds (distance) P-C4' energy: -51.450 flat angles C4'-P-C4' energy: -67.786 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -85.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -874.596133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.596133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.596133 (E_RNA) where: Base-Base interactions energy: -606.884 where: short stacking energy: -252.477 Base-Backbone interact. energy: 0.603 local terms energy: -268.315177 where: bonds (distance) C4'-P energy: -50.056 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -59.192 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -71.245 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: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -841.226201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.226201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.226201 (E_RNA) where: Base-Base interactions energy: -578.010 where: short stacking energy: -247.341 Base-Backbone interact. energy: -1.583 local terms energy: -261.633703 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -53.635 flat angles C4'-P-C4' energy: -56.501 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -76.109 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: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -773.554401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.554401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.554401 (E_RNA) where: Base-Base interactions energy: -525.958 where: short stacking energy: -226.487 Base-Backbone interact. energy: -1.229 local terms energy: -246.368134 where: bonds (distance) C4'-P energy: -54.102 bonds (distance) P-C4' energy: -56.760 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -62.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -699.254745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.254745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.254745 (E_RNA) where: Base-Base interactions energy: -462.884 where: short stacking energy: -207.017 Base-Backbone interact. energy: -2.205 local terms energy: -234.165550 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -57.997 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -55.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -673.384949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.384949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.384949 (E_RNA) where: Base-Base interactions energy: -421.725 where: short stacking energy: -216.560 Base-Backbone interact. energy: -0.700 local terms energy: -250.959529 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -59.612 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -58.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -519.791199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.791199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.791199 (E_RNA) where: Base-Base interactions energy: -304.910 where: short stacking energy: -160.030 Base-Backbone interact. energy: -0.776 local terms energy: -214.105207 where: bonds (distance) C4'-P energy: -52.608 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -54.286 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -31.504 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: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -398.058048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.058048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.058048 (E_RNA) where: Base-Base interactions energy: -215.439 where: short stacking energy: -116.818 Base-Backbone interact. energy: -1.506 local terms energy: -181.113318 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -55.316 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -2.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -345.736228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.736228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.736228 (E_RNA) where: Base-Base interactions energy: -171.919 where: short stacking energy: -108.689 Base-Backbone interact. energy: -0.943 local terms energy: -172.874482 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -52.781 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -21.425 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: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -326.959454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.959454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.959454 (E_RNA) where: Base-Base interactions energy: -179.962 where: short stacking energy: -84.182 Base-Backbone interact. energy: 0.540 local terms energy: -147.537181 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: 9.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -958.440381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.440381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.440381 (E_RNA) where: Base-Base interactions energy: -655.631 where: short stacking energy: -267.978 Base-Backbone interact. energy: -0.453 local terms energy: -302.356114 where: bonds (distance) C4'-P energy: -54.198 bonds (distance) P-C4' energy: -62.895 flat angles C4'-P-C4' energy: -63.137 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -86.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -853.532322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.532322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.532322 (E_RNA) where: Base-Base interactions energy: -566.692 where: short stacking energy: -258.394 Base-Backbone interact. energy: -0.850 local terms energy: -285.990244 where: bonds (distance) C4'-P energy: -50.831 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -65.020 flat angles P-C4'-P energy: -39.344 tors. eta vs tors. theta energy: -77.970 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: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -853.262098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.262098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.262098 (E_RNA) where: Base-Base interactions energy: -580.362 where: short stacking energy: -220.999 Base-Backbone interact. energy: -1.361 local terms energy: -271.539736 where: bonds (distance) C4'-P energy: -53.663 bonds (distance) P-C4' energy: -56.453 flat angles C4'-P-C4' energy: -63.625 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -70.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -798.889976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.889976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.889976 (E_RNA) where: Base-Base interactions energy: -538.608 where: short stacking energy: -236.238 Base-Backbone interact. energy: -2.464 local terms energy: -257.818102 where: bonds (distance) C4'-P energy: -57.170 bonds (distance) P-C4' energy: -52.840 flat angles C4'-P-C4' energy: -62.610 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -59.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -722.139642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.139642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.139642 (E_RNA) where: Base-Base interactions energy: -481.575 where: short stacking energy: -222.755 Base-Backbone interact. energy: -1.040 local terms energy: -239.524789 where: bonds (distance) C4'-P energy: -50.744 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -59.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -671.099755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.099755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.099755 (E_RNA) where: Base-Base interactions energy: -430.643 where: short stacking energy: -206.814 Base-Backbone interact. energy: -2.681 local terms energy: -237.775145 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -56.603 flat angles P-C4'-P energy: -39.859 tors. eta vs tors. theta energy: -56.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -563.296166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.296166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.296166 (E_RNA) where: Base-Base interactions energy: -332.326 where: short stacking energy: -192.899 Base-Backbone interact. energy: 1.811 local terms energy: -232.781815 where: bonds (distance) C4'-P energy: -59.155 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -41.704 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -373.810805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.810805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.810805 (E_RNA) where: Base-Base interactions energy: -211.074 where: short stacking energy: -129.682 Base-Backbone interact. energy: 5.890 local terms energy: -168.627133 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -51.030 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -20.191 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: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -361.593481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.593481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.593481 (E_RNA) where: Base-Base interactions energy: -177.691 where: short stacking energy: -101.505 Base-Backbone interact. energy: -1.008 local terms energy: -182.895014 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -54.307 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -4.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -314.379509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.379509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.379509 (E_RNA) where: Base-Base interactions energy: -157.401 where: short stacking energy: -97.443 Base-Backbone interact. energy: -1.507 local terms energy: -155.471842 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -6.755 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: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -942.469197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.469197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.469197 (E_RNA) where: Base-Base interactions energy: -656.536 where: short stacking energy: -276.806 Base-Backbone interact. energy: -0.975 local terms energy: -284.958201 where: bonds (distance) C4'-P energy: -52.966 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -55.546 flat angles P-C4'-P energy: -42.667 tors. eta vs tors. theta energy: -84.156 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: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -846.781129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.781129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.781129 (E_RNA) where: Base-Base interactions energy: -582.114 where: short stacking energy: -254.130 Base-Backbone interact. energy: 0.874 local terms energy: -265.540890 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -54.800 flat angles C4'-P-C4' energy: -59.147 flat angles P-C4'-P energy: -38.554 tors. eta vs tors. theta energy: -70.836 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: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -813.093220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.093220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.093220 (E_RNA) where: Base-Base interactions energy: -538.995 where: short stacking energy: -235.043 Base-Backbone interact. energy: -1.844 local terms energy: -272.253878 where: bonds (distance) C4'-P energy: -55.642 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -58.560 flat angles P-C4'-P energy: -42.525 tors. eta vs tors. theta energy: -67.547 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: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -829.400668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.400668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.400668 (E_RNA) where: Base-Base interactions energy: -585.925 where: short stacking energy: -236.801 Base-Backbone interact. energy: -0.693 local terms energy: -242.783511 where: bonds (distance) C4'-P energy: -52.925 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -52.017 flat angles P-C4'-P energy: -41.364 tors. eta vs tors. theta energy: -57.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -690.836716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.836716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.836716 (E_RNA) where: Base-Base interactions energy: -455.683 where: short stacking energy: -212.552 Base-Backbone interact. energy: -1.480 local terms energy: -233.673820 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -51.349 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -55.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -712.788999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.788999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.788999 (E_RNA) where: Base-Base interactions energy: -460.172 where: short stacking energy: -214.837 Base-Backbone interact. energy: 2.489 local terms energy: -255.106224 where: bonds (distance) C4'-P energy: -50.007 bonds (distance) P-C4' energy: -52.813 flat angles C4'-P-C4' energy: -55.860 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -60.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -588.384884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.384884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.384884 (E_RNA) where: Base-Base interactions energy: -363.678 where: short stacking energy: -175.727 Base-Backbone interact. energy: -0.105 local terms energy: -224.602483 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -53.859 flat angles C4'-P-C4' energy: -55.869 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -413.780211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.780211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.780211 (E_RNA) where: Base-Base interactions energy: -222.491 where: short stacking energy: -138.632 Base-Backbone interact. energy: 5.389 local terms energy: -196.677503 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -47.112 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -356.796221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.796221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.796221 (E_RNA) where: Base-Base interactions energy: -186.416 where: short stacking energy: -92.375 Base-Backbone interact. energy: 0.493 local terms energy: -170.872965 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -10.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -303.994857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.994857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.994857 (E_RNA) where: Base-Base interactions energy: -148.008 where: short stacking energy: -84.113 Base-Backbone interact. energy: -2.943 local terms energy: -153.043696 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -53.521 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -6.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -956.452812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.452812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.452812 (E_RNA) where: Base-Base interactions energy: -655.577 where: short stacking energy: -273.715 Base-Backbone interact. energy: -1.360 local terms energy: -299.515309 where: bonds (distance) C4'-P energy: -55.715 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -64.926 flat angles P-C4'-P energy: -41.759 tors. eta vs tors. theta energy: -86.687 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: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -855.832754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.832754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.832754 (E_RNA) where: Base-Base interactions energy: -574.533 where: short stacking energy: -262.926 Base-Backbone interact. energy: -1.528 local terms energy: -279.772459 where: bonds (distance) C4'-P energy: -51.497 bonds (distance) P-C4' energy: -55.255 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -43.033 tors. eta vs tors. theta energy: -73.106 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: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -830.946050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.946050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.946050 (E_RNA) where: Base-Base interactions energy: -560.230 where: short stacking energy: -241.829 Base-Backbone interact. energy: -2.461 local terms energy: -268.254689 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -52.539 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -79.488 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: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -855.577499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.577499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.577499 (E_RNA) where: Base-Base interactions energy: -589.269 where: short stacking energy: -234.664 Base-Backbone interact. energy: -2.252 local terms energy: -264.056636 where: bonds (distance) C4'-P energy: -54.110 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -55.652 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -73.407 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: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -679.380673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.380673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.380673 (E_RNA) where: Base-Base interactions energy: -436.585 where: short stacking energy: -197.103 Base-Backbone interact. energy: -1.018 local terms energy: -241.777552 where: bonds (distance) C4'-P energy: -50.058 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -55.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -587.426873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.426873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.426873 (E_RNA) where: Base-Base interactions energy: -370.570 where: short stacking energy: -211.491 Base-Backbone interact. energy: 0.357 local terms energy: -217.213672 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -50.257 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -50.776 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: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -678.115587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.115587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.115587 (E_RNA) where: Base-Base interactions energy: -425.659 where: short stacking energy: -188.499 Base-Backbone interact. energy: 0.142 local terms energy: -252.598173 where: bonds (distance) C4'-P energy: -57.739 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -59.857 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -53.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -373.821796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.821796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.821796 (E_RNA) where: Base-Base interactions energy: -191.450 where: short stacking energy: -98.251 Base-Backbone interact. energy: 1.065 local terms energy: -183.437434 where: bonds (distance) C4'-P energy: -50.907 bonds (distance) P-C4' energy: -54.963 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: 2.018 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: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -376.342041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.342041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.342041 (E_RNA) where: Base-Base interactions energy: -198.816 where: short stacking energy: -105.079 Base-Backbone interact. energy: 0.777 local terms energy: -178.303201 where: bonds (distance) C4'-P energy: -51.138 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -6.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -264.058225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.058225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.058225 (E_RNA) where: Base-Base interactions energy: -112.233 where: short stacking energy: -57.004 Base-Backbone interact. energy: -2.908 local terms energy: -148.917009 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: 8.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -966.039577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.039577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.039577 (E_RNA) where: Base-Base interactions energy: -668.966 where: short stacking energy: -281.623 Base-Backbone interact. energy: -1.593 local terms energy: -295.480355 where: bonds (distance) C4'-P energy: -51.333 bonds (distance) P-C4' energy: -61.824 flat angles C4'-P-C4' energy: -60.854 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: -84.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -859.911117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.911117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.911117 (E_RNA) where: Base-Base interactions energy: -572.938 where: short stacking energy: -262.035 Base-Backbone interact. energy: -0.554 local terms energy: -286.419512 where: bonds (distance) C4'-P energy: -56.870 bonds (distance) P-C4' energy: -61.789 flat angles C4'-P-C4' energy: -53.334 flat angles P-C4'-P energy: -41.802 tors. eta vs tors. theta energy: -72.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -872.501603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.501603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.501603 (E_RNA) where: Base-Base interactions energy: -608.251 where: short stacking energy: -261.369 Base-Backbone interact. energy: -3.544 local terms energy: -260.706728 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -49.330 flat angles C4'-P-C4' energy: -59.294 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -68.354 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: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -848.837310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.837310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.837310 (E_RNA) where: Base-Base interactions energy: -562.302 where: short stacking energy: -251.810 Base-Backbone interact. energy: -0.642 local terms energy: -285.893398 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -55.248 flat angles C4'-P-C4' energy: -54.884 flat angles P-C4'-P energy: -43.978 tors. eta vs tors. theta energy: -84.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -696.974871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.974871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.974871 (E_RNA) where: Base-Base interactions energy: -432.862 where: short stacking energy: -213.893 Base-Backbone interact. energy: -0.694 local terms energy: -263.418830 where: bonds (distance) C4'-P energy: -52.872 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -57.558 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -62.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -562.841654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.841654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.841654 (E_RNA) where: Base-Base interactions energy: -331.624 where: short stacking energy: -157.765 Base-Backbone interact. energy: 0.453 local terms energy: -231.671132 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -52.993 flat angles C4'-P-C4' energy: -60.661 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -31.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -686.313306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.313306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.313306 (E_RNA) where: Base-Base interactions energy: -436.914 where: short stacking energy: -195.677 Base-Backbone interact. energy: -1.058 local terms energy: -248.341382 where: bonds (distance) C4'-P energy: -53.095 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -58.546 flat angles P-C4'-P energy: -39.030 tors. eta vs tors. theta energy: -54.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -391.920143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.920143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.920143 (E_RNA) where: Base-Base interactions energy: -209.195 where: short stacking energy: -95.293 Base-Backbone interact. energy: -0.893 local terms energy: -181.831912 where: bonds (distance) C4'-P energy: -52.012 bonds (distance) P-C4' energy: -49.386 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -15.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -387.250287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.250287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.250287 (E_RNA) where: Base-Base interactions energy: -215.940 where: short stacking energy: -111.442 Base-Backbone interact. energy: -1.497 local terms energy: -169.812888 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -56.446 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -0.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -237.850130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.850130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.850130 (E_RNA) where: Base-Base interactions energy: -68.253 where: short stacking energy: -61.532 Base-Backbone interact. energy: -0.796 local terms energy: -168.801019 where: bonds (distance) C4'-P energy: -53.702 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: 4.953 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: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -943.798590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.798590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.798590 (E_RNA) where: Base-Base interactions energy: -650.837 where: short stacking energy: -280.467 Base-Backbone interact. energy: -1.379 local terms energy: -291.582618 where: bonds (distance) C4'-P energy: -52.575 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -68.517 flat angles P-C4'-P energy: -43.019 tors. eta vs tors. theta energy: -85.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -878.136337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.136337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.136337 (E_RNA) where: Base-Base interactions energy: -611.636 where: short stacking energy: -253.855 Base-Backbone interact. energy: 2.642 local terms energy: -269.142220 where: bonds (distance) C4'-P energy: -58.766 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -60.343 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -74.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -824.768607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.768607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.768607 (E_RNA) where: Base-Base interactions energy: -558.176 where: short stacking energy: -236.316 Base-Backbone interact. energy: -0.526 local terms energy: -266.066854 where: bonds (distance) C4'-P energy: -53.001 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -56.256 flat angles P-C4'-P energy: -42.072 tors. eta vs tors. theta energy: -64.454 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: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -808.529144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.529144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.529144 (E_RNA) where: Base-Base interactions energy: -551.729 where: short stacking energy: -226.017 Base-Backbone interact. energy: -0.497 local terms energy: -256.303041 where: bonds (distance) C4'-P energy: -52.592 bonds (distance) P-C4' energy: -51.862 flat angles C4'-P-C4' energy: -59.998 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -60.609 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: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -673.736099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.736099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.736099 (E_RNA) where: Base-Base interactions energy: -433.287 where: short stacking energy: -221.269 Base-Backbone interact. energy: 2.883 local terms energy: -243.332720 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -54.957 flat angles P-C4'-P energy: -37.768 tors. eta vs tors. theta energy: -64.467 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: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -748.522488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.522488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.522488 (E_RNA) where: Base-Base interactions energy: -498.099 where: short stacking energy: -218.153 Base-Backbone interact. energy: 0.896 local terms energy: -251.318713 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -57.067 flat angles C4'-P-C4' energy: -54.336 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -62.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -519.993824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.993824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.993824 (E_RNA) where: Base-Base interactions energy: -306.654 where: short stacking energy: -166.541 Base-Backbone interact. energy: -0.409 local terms energy: -212.930625 where: bonds (distance) C4'-P energy: -53.273 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -57.278 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -32.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -400.823814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.823814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.823814 (E_RNA) where: Base-Base interactions energy: -212.694 where: short stacking energy: -123.058 Base-Backbone interact. energy: 2.542 local terms energy: -190.672230 where: bonds (distance) C4'-P energy: -51.885 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -17.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -350.605340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.605340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.605340 (E_RNA) where: Base-Base interactions energy: -186.356 where: short stacking energy: -125.971 Base-Backbone interact. energy: -1.906 local terms energy: -162.343318 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -11.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -240.137799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.137799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.137799 (E_RNA) where: Base-Base interactions energy: -82.512 where: short stacking energy: -64.219 Base-Backbone interact. energy: 0.175 local terms energy: -157.801130 where: bonds (distance) C4'-P energy: -52.159 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: 1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -944.227478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.227478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.227478 (E_RNA) where: Base-Base interactions energy: -632.655 where: short stacking energy: -287.994 Base-Backbone interact. energy: -1.470 local terms energy: -310.102712 where: bonds (distance) C4'-P energy: -51.668 bonds (distance) P-C4' energy: -55.975 flat angles C4'-P-C4' energy: -67.857 flat angles P-C4'-P energy: -45.150 tors. eta vs tors. theta energy: -89.453 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: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -887.611032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.611032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.611032 (E_RNA) where: Base-Base interactions energy: -607.310 where: short stacking energy: -243.421 Base-Backbone interact. energy: -3.885 local terms energy: -276.415800 where: bonds (distance) C4'-P energy: -53.198 bonds (distance) P-C4' energy: -56.346 flat angles C4'-P-C4' energy: -60.697 flat angles P-C4'-P energy: -40.393 tors. eta vs tors. theta energy: -65.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -832.903129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.903129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.903129 (E_RNA) where: Base-Base interactions energy: -564.393 where: short stacking energy: -258.950 Base-Backbone interact. energy: -0.587 local terms energy: -267.923876 where: bonds (distance) C4'-P energy: -51.629 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -56.383 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -72.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -785.186233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.186233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.186233 (E_RNA) where: Base-Base interactions energy: -536.565 where: short stacking energy: -224.754 Base-Backbone interact. energy: -0.640 local terms energy: -247.980831 where: bonds (distance) C4'-P energy: -50.695 bonds (distance) P-C4' energy: -56.374 flat angles C4'-P-C4' energy: -54.478 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -55.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -752.324854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.324854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.324854 (E_RNA) where: Base-Base interactions energy: -485.857 where: short stacking energy: -205.214 Base-Backbone interact. energy: -0.672 local terms energy: -265.795354 where: bonds (distance) C4'-P energy: -54.427 bonds (distance) P-C4' energy: -51.080 flat angles C4'-P-C4' energy: -55.477 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -65.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -645.595622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.595622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.595622 (E_RNA) where: Base-Base interactions energy: -396.391 where: short stacking energy: -196.961 Base-Backbone interact. energy: -1.663 local terms energy: -247.541425 where: bonds (distance) C4'-P energy: -50.614 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -60.851 flat angles P-C4'-P energy: -38.415 tors. eta vs tors. theta energy: -51.463 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: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -516.869621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.869621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.869621 (E_RNA) where: Base-Base interactions energy: -306.941 where: short stacking energy: -163.302 Base-Backbone interact. energy: 2.665 local terms energy: -212.593315 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -54.638 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -33.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -412.252414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.252414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.252414 (E_RNA) where: Base-Base interactions energy: -222.028 where: short stacking energy: -135.741 Base-Backbone interact. energy: 2.164 local terms energy: -192.388494 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -28.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -366.631897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.631897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.631897 (E_RNA) where: Base-Base interactions energy: -182.638 where: short stacking energy: -117.706 Base-Backbone interact. energy: -1.406 local terms energy: -182.588189 where: bonds (distance) C4'-P energy: -50.271 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -14.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -257.080930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.080930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.080930 (E_RNA) where: Base-Base interactions energy: -99.604 where: short stacking energy: -76.674 Base-Backbone interact. energy: -0.594 local terms energy: -156.883420 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -3.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -937.767540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.767540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.767540 (E_RNA) where: Base-Base interactions energy: -640.879 where: short stacking energy: -278.311 Base-Backbone interact. energy: -0.860 local terms energy: -296.028345 where: bonds (distance) C4'-P energy: -54.019 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -61.467 flat angles P-C4'-P energy: -41.734 tors. eta vs tors. theta energy: -91.089 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: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -904.309738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.309738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.309738 (E_RNA) where: Base-Base interactions energy: -626.851 where: short stacking energy: -259.868 Base-Backbone interact. energy: -0.679 local terms energy: -276.779651 where: bonds (distance) C4'-P energy: -56.237 bonds (distance) P-C4' energy: -55.066 flat angles C4'-P-C4' energy: -57.241 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -73.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -852.654563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.654563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.654563 (E_RNA) where: Base-Base interactions energy: -562.239 where: short stacking energy: -254.047 Base-Backbone interact. energy: -1.160 local terms energy: -289.255282 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -61.085 flat angles C4'-P-C4' energy: -66.968 flat angles P-C4'-P energy: -41.817 tors. eta vs tors. theta energy: -75.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -780.493457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.493457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.493457 (E_RNA) where: Base-Base interactions energy: -516.656 where: short stacking energy: -215.043 Base-Backbone interact. energy: -1.789 local terms energy: -262.049171 where: bonds (distance) C4'-P energy: -47.240 bonds (distance) P-C4' energy: -52.484 flat angles C4'-P-C4' energy: -61.503 flat angles P-C4'-P energy: -40.484 tors. eta vs tors. theta energy: -60.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -786.934188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.934188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.934188 (E_RNA) where: Base-Base interactions energy: -519.593 where: short stacking energy: -232.126 Base-Backbone interact. energy: -0.210 local terms energy: -267.131424 where: bonds (distance) C4'-P energy: -56.623 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -58.720 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -68.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -607.906766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.906766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.906766 (E_RNA) where: Base-Base interactions energy: -378.928 where: short stacking energy: -184.370 Base-Backbone interact. energy: -2.048 local terms energy: -226.930787 where: bonds (distance) C4'-P energy: -51.402 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -39.652 tors. eta vs tors. theta energy: -43.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -519.500047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.500047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.500047 (E_RNA) where: Base-Base interactions energy: -296.104 where: short stacking energy: -155.751 Base-Backbone interact. energy: -1.065 local terms energy: -222.330088 where: bonds (distance) C4'-P energy: -51.045 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -54.722 flat angles P-C4'-P energy: -38.449 tors. eta vs tors. theta energy: -34.730 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: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -360.319099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.319099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.319099 (E_RNA) where: Base-Base interactions energy: -188.174 where: short stacking energy: -113.890 Base-Backbone interact. energy: -1.508 local terms energy: -170.637590 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -14.459 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: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -404.083318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.083318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.083318 (E_RNA) where: Base-Base interactions energy: -217.942 where: short stacking energy: -118.446 Base-Backbone interact. energy: 0.829 local terms energy: -186.970084 where: bonds (distance) C4'-P energy: -45.010 bonds (distance) P-C4' energy: -53.709 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -22.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -250.449091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.449091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.449091 (E_RNA) where: Base-Base interactions energy: -93.619 where: short stacking energy: -61.880 Base-Backbone interact. energy: -1.620 local terms energy: -155.209708 where: bonds (distance) C4'-P energy: -49.667 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -48.803 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: 7.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -966.480954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.480954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.480954 (E_RNA) where: Base-Base interactions energy: -655.403 where: short stacking energy: -293.594 Base-Backbone interact. energy: -0.816 local terms energy: -310.262346 where: bonds (distance) C4'-P energy: -57.550 bonds (distance) P-C4' energy: -62.416 flat angles C4'-P-C4' energy: -57.835 flat angles P-C4'-P energy: -42.689 tors. eta vs tors. theta energy: -89.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -885.703716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.703716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.703716 (E_RNA) where: Base-Base interactions energy: -618.255 where: short stacking energy: -248.706 Base-Backbone interact. energy: -2.220 local terms energy: -265.228339 where: bonds (distance) C4'-P energy: -53.639 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -57.305 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -71.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -830.437678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.437678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.437678 (E_RNA) where: Base-Base interactions energy: -562.476 where: short stacking energy: -243.184 Base-Backbone interact. energy: -1.699 local terms energy: -266.263136 where: bonds (distance) C4'-P energy: -51.480 bonds (distance) P-C4' energy: -57.447 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -65.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -799.591361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.591361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.591361 (E_RNA) where: Base-Base interactions energy: -532.848 where: short stacking energy: -224.862 Base-Backbone interact. energy: -0.799 local terms energy: -265.944229 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -55.668 flat angles C4'-P-C4' energy: -62.743 flat angles P-C4'-P energy: -42.300 tors. eta vs tors. theta energy: -60.021 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: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -756.087788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.087788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.087788 (E_RNA) where: Base-Base interactions energy: -493.697 where: short stacking energy: -227.558 Base-Backbone interact. energy: -0.861 local terms energy: -261.530212 where: bonds (distance) C4'-P energy: -57.303 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -60.913 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -66.121 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: 288 Temperature: 1.150000 Total energy: -618.766821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.766821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.766821 (E_RNA) where: Base-Base interactions energy: -377.874 where: short stacking energy: -189.901 Base-Backbone interact. energy: 0.591 local terms energy: -241.483724 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -53.865 flat angles C4'-P-C4' energy: -53.804 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -56.426 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: 288 Temperature: 1.200000 Total energy: -517.907472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.907472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.907472 (E_RNA) where: Base-Base interactions energy: -313.126 where: short stacking energy: -155.059 Base-Backbone interact. energy: -0.887 local terms energy: -203.894958 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -55.906 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -395.395391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.395391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.395391 (E_RNA) where: Base-Base interactions energy: -198.369 where: short stacking energy: -118.964 Base-Backbone interact. energy: 1.810 local terms energy: -198.836496 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -36.658 tors. eta vs tors. theta energy: -24.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -372.844903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.844903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.844903 (E_RNA) where: Base-Base interactions energy: -198.711 where: short stacking energy: -108.982 Base-Backbone interact. energy: -1.095 local terms energy: -173.039278 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -12.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -277.065203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.065203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.065203 (E_RNA) where: Base-Base interactions energy: -121.116 where: short stacking energy: -80.290 Base-Backbone interact. energy: -1.800 local terms energy: -154.149351 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: 1.653 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: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -975.148496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.148496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.148496 (E_RNA) where: Base-Base interactions energy: -658.908 where: short stacking energy: -282.350 Base-Backbone interact. energy: -0.641 local terms energy: -315.599937 where: bonds (distance) C4'-P energy: -52.323 bonds (distance) P-C4' energy: -64.904 flat angles C4'-P-C4' energy: -63.599 flat angles P-C4'-P energy: -41.052 tors. eta vs tors. theta energy: -93.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -904.301752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.301752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.301752 (E_RNA) where: Base-Base interactions energy: -614.949 where: short stacking energy: -233.018 Base-Backbone interact. energy: -3.547 local terms energy: -285.805195 where: bonds (distance) C4'-P energy: -51.350 bonds (distance) P-C4' energy: -56.187 flat angles C4'-P-C4' energy: -65.953 flat angles P-C4'-P energy: -44.377 tors. eta vs tors. theta energy: -67.939 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: 289 Temperature: 1.000000 Total energy: -840.891663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.891663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.891663 (E_RNA) where: Base-Base interactions energy: -567.346 where: short stacking energy: -241.199 Base-Backbone interact. energy: -0.709 local terms energy: -272.836621 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -54.566 flat angles C4'-P-C4' energy: -59.265 flat angles P-C4'-P energy: -45.787 tors. eta vs tors. theta energy: -65.485 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: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -789.582263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.582263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.582263 (E_RNA) where: Base-Base interactions energy: -546.956 where: short stacking energy: -225.704 Base-Backbone interact. energy: 1.654 local terms energy: -244.279456 where: bonds (distance) C4'-P energy: -56.678 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -57.821 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: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -761.966999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.966999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.966999 (E_RNA) where: Base-Base interactions energy: -497.609 where: short stacking energy: -220.333 Base-Backbone interact. energy: -1.341 local terms energy: -263.017326 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -40.833 tors. eta vs tors. theta energy: -69.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -647.121001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.121001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.121001 (E_RNA) where: Base-Base interactions energy: -429.048 where: short stacking energy: -207.932 Base-Backbone interact. energy: -2.445 local terms energy: -215.627300 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -60.274 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: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -524.577866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.577866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.577866 (E_RNA) where: Base-Base interactions energy: -316.632 where: short stacking energy: -139.946 Base-Backbone interact. energy: -1.180 local terms energy: -206.766342 where: bonds (distance) C4'-P energy: -52.298 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -49.646 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -18.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -353.197696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.197696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.197696 (E_RNA) where: Base-Base interactions energy: -184.959 where: short stacking energy: -102.532 Base-Backbone interact. energy: -2.772 local terms energy: -165.467194 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -6.589 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: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -391.931404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.931404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.931404 (E_RNA) where: Base-Base interactions energy: -204.910 where: short stacking energy: -121.621 Base-Backbone interact. energy: -0.143 local terms energy: -186.878335 where: bonds (distance) C4'-P energy: -53.643 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -15.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -235.067717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.067717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.067717 (E_RNA) where: Base-Base interactions energy: -93.145 where: short stacking energy: -59.764 Base-Backbone interact. energy: -4.649 local terms energy: -137.273486 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: 5.831 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: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -965.120207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.120207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.120207 (E_RNA) where: Base-Base interactions energy: -647.342 where: short stacking energy: -281.672 Base-Backbone interact. energy: -0.127 local terms energy: -317.651227 where: bonds (distance) C4'-P energy: -58.747 bonds (distance) P-C4' energy: -54.075 flat angles C4'-P-C4' energy: -63.729 flat angles P-C4'-P energy: -50.564 tors. eta vs tors. theta energy: -90.535 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: 290 Temperature: 0.950000 Total energy: -899.313150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.313150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.313150 (E_RNA) where: Base-Base interactions energy: -619.584 where: short stacking energy: -247.492 Base-Backbone interact. energy: -1.250 local terms energy: -278.478730 where: bonds (distance) C4'-P energy: -60.620 bonds (distance) P-C4' energy: -54.061 flat angles C4'-P-C4' energy: -61.227 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -74.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -863.741820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.741820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.741820 (E_RNA) where: Base-Base interactions energy: -575.947 where: short stacking energy: -256.153 Base-Backbone interact. energy: -2.522 local terms energy: -285.272208 where: bonds (distance) C4'-P energy: -51.997 bonds (distance) P-C4' energy: -61.126 flat angles C4'-P-C4' energy: -57.545 flat angles P-C4'-P energy: -43.779 tors. eta vs tors. theta energy: -70.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -780.510418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.510418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.510418 (E_RNA) where: Base-Base interactions energy: -512.539 where: short stacking energy: -228.188 Base-Backbone interact. energy: -0.202 local terms energy: -267.769199 where: bonds (distance) C4'-P energy: -50.764 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -41.113 tors. eta vs tors. theta energy: -67.562 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: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -759.387647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.387647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.387647 (E_RNA) where: Base-Base interactions energy: -502.860 where: short stacking energy: -212.500 Base-Backbone interact. energy: -1.345 local terms energy: -255.182691 where: bonds (distance) C4'-P energy: -52.448 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -63.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -643.909934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.909934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.909934 (E_RNA) where: Base-Base interactions energy: -395.345 where: short stacking energy: -205.766 Base-Backbone interact. energy: -1.898 local terms energy: -246.666042 where: bonds (distance) C4'-P energy: -50.112 bonds (distance) P-C4' energy: -50.207 flat angles C4'-P-C4' energy: -59.176 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -515.670814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.670814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.670814 (E_RNA) where: Base-Base interactions energy: -298.544 where: short stacking energy: -149.040 Base-Backbone interact. energy: -0.123 local terms energy: -217.003552 where: bonds (distance) C4'-P energy: -55.095 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -53.744 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -31.896 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: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -423.580487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.580487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.580487 (E_RNA) where: Base-Base interactions energy: -231.728 where: short stacking energy: -91.602 Base-Backbone interact. energy: -1.439 local terms energy: -190.413563 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -50.331 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -15.591 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: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -382.008318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.008318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.008318 (E_RNA) where: Base-Base interactions energy: -180.380 where: short stacking energy: -93.912 Base-Backbone interact. energy: 0.308 local terms energy: -201.936487 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -49.637 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -14.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -232.380460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.380460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.380460 (E_RNA) where: Base-Base interactions energy: -92.341 where: short stacking energy: -81.886 Base-Backbone interact. energy: 0.478 local terms energy: -140.516906 where: bonds (distance) C4'-P energy: -46.273 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -1.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -963.589305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.589305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.589305 (E_RNA) where: Base-Base interactions energy: -652.224 where: short stacking energy: -285.565 Base-Backbone interact. energy: -0.388 local terms energy: -310.978057 where: bonds (distance) C4'-P energy: -62.167 bonds (distance) P-C4' energy: -60.073 flat angles C4'-P-C4' energy: -61.491 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -89.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -867.182846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.182846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.182846 (E_RNA) where: Base-Base interactions energy: -583.944 where: short stacking energy: -265.017 Base-Backbone interact. energy: -0.945 local terms energy: -282.293539 where: bonds (distance) C4'-P energy: -58.942 bonds (distance) P-C4' energy: -55.358 flat angles C4'-P-C4' energy: -62.189 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -70.446 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: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -866.311309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.311309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.311309 (E_RNA) where: Base-Base interactions energy: -595.977 where: short stacking energy: -238.402 Base-Backbone interact. energy: -4.645 local terms energy: -265.689776 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -60.256 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -66.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -818.315263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.315263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.315263 (E_RNA) where: Base-Base interactions energy: -551.566 where: short stacking energy: -253.696 Base-Backbone interact. energy: -0.739 local terms energy: -266.010267 where: bonds (distance) C4'-P energy: -53.488 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -56.648 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -74.535 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: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -736.310296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.310296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.310296 (E_RNA) where: Base-Base interactions energy: -487.232 where: short stacking energy: -209.364 Base-Backbone interact. energy: -1.934 local terms energy: -247.144268 where: bonds (distance) C4'-P energy: -52.073 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -62.535 flat angles P-C4'-P energy: -36.943 tors. eta vs tors. theta energy: -45.057 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: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -677.472413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.472413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.472413 (E_RNA) where: Base-Base interactions energy: -422.142 where: short stacking energy: -201.221 Base-Backbone interact. energy: 0.573 local terms energy: -255.903551 where: bonds (distance) C4'-P energy: -54.221 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -54.043 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -52.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -527.801672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.801672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.801672 (E_RNA) where: Base-Base interactions energy: -311.644 where: short stacking energy: -169.734 Base-Backbone interact. energy: -1.573 local terms energy: -214.585108 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -476.824621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.824621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.824621 (E_RNA) where: Base-Base interactions energy: -293.853 where: short stacking energy: -124.913 Base-Backbone interact. energy: -1.175 local terms energy: -181.797027 where: bonds (distance) C4'-P energy: -51.162 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -24.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -381.953150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.953150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.953150 (E_RNA) where: Base-Base interactions energy: -190.103 where: short stacking energy: -104.126 Base-Backbone interact. energy: -0.535 local terms energy: -191.315389 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -54.848 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -20.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -240.303260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.303260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.303260 (E_RNA) where: Base-Base interactions energy: -96.873 where: short stacking energy: -80.224 Base-Backbone interact. energy: 0.167 local terms energy: -143.597729 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: 8.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -963.130093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.130093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.130093 (E_RNA) where: Base-Base interactions energy: -658.957 where: short stacking energy: -303.217 Base-Backbone interact. energy: -1.345 local terms energy: -302.827959 where: bonds (distance) C4'-P energy: -54.762 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -64.790 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -94.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -875.056576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.056576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.056576 (E_RNA) where: Base-Base interactions energy: -579.757 where: short stacking energy: -254.541 Base-Backbone interact. energy: -1.794 local terms energy: -293.505924 where: bonds (distance) C4'-P energy: -56.489 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -65.679 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -76.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -851.729679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.729679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.729679 (E_RNA) where: Base-Base interactions energy: -564.641 where: short stacking energy: -265.350 Base-Backbone interact. energy: -0.009 local terms energy: -287.080242 where: bonds (distance) C4'-P energy: -57.277 bonds (distance) P-C4' energy: -56.185 flat angles C4'-P-C4' energy: -61.104 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -79.042 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: 292 Temperature: 1.050000 Total energy: -823.476798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.476798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.476798 (E_RNA) where: Base-Base interactions energy: -558.810 where: short stacking energy: -227.018 Base-Backbone interact. energy: -1.887 local terms energy: -262.780481 where: bonds (distance) C4'-P energy: -56.445 bonds (distance) P-C4' energy: -61.843 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -57.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -729.729648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.729648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.729648 (E_RNA) where: Base-Base interactions energy: -499.012 where: short stacking energy: -209.606 Base-Backbone interact. energy: -1.118 local terms energy: -229.599862 where: bonds (distance) C4'-P energy: -55.189 bonds (distance) P-C4' energy: -53.599 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -24.339 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: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -672.929265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.929265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.929265 (E_RNA) where: Base-Base interactions energy: -418.547 where: short stacking energy: -203.555 Base-Backbone interact. energy: -1.644 local terms energy: -252.737708 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -45.949 tors. eta vs tors. theta energy: -56.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -529.841458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.841458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.841458 (E_RNA) where: Base-Base interactions energy: -313.309 where: short stacking energy: -170.963 Base-Backbone interact. energy: -0.547 local terms energy: -215.984895 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -432.818785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.818785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.818785 (E_RNA) where: Base-Base interactions energy: -248.866 where: short stacking energy: -126.655 Base-Backbone interact. energy: 3.362 local terms energy: -187.315261 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -25.114 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: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -389.957345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.957345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.957345 (E_RNA) where: Base-Base interactions energy: -222.949 where: short stacking energy: -123.093 Base-Backbone interact. energy: 0.486 local terms energy: -167.494672 where: bonds (distance) C4'-P energy: -55.013 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -11.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -229.702003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.702003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.702003 (E_RNA) where: Base-Base interactions energy: -94.063 where: short stacking energy: -85.212 Base-Backbone interact. energy: -1.510 local terms energy: -134.128863 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -3.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -969.583518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.583518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.583518 (E_RNA) where: Base-Base interactions energy: -652.411 where: short stacking energy: -279.045 Base-Backbone interact. energy: -0.752 local terms energy: -316.421041 where: bonds (distance) C4'-P energy: -52.635 bonds (distance) P-C4' energy: -58.205 flat angles C4'-P-C4' energy: -65.615 flat angles P-C4'-P energy: -47.037 tors. eta vs tors. theta energy: -92.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -844.013946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.013946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.013946 (E_RNA) where: Base-Base interactions energy: -564.648 where: short stacking energy: -253.512 Base-Backbone interact. energy: -2.437 local terms energy: -276.928612 where: bonds (distance) C4'-P energy: -56.124 bonds (distance) P-C4' energy: -55.858 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -76.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -843.704885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.704885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.704885 (E_RNA) where: Base-Base interactions energy: -574.511 where: short stacking energy: -260.412 Base-Backbone interact. energy: 1.038 local terms energy: -270.231746 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -52.037 flat angles C4'-P-C4' energy: -62.234 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -73.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -805.901547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.901547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.901547 (E_RNA) where: Base-Base interactions energy: -558.234 where: short stacking energy: -224.890 Base-Backbone interact. energy: -0.906 local terms energy: -246.762269 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -53.307 flat angles C4'-P-C4' energy: -56.337 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -58.534 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: 293 Temperature: 1.100000 Total energy: -718.982898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.982898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.982898 (E_RNA) where: Base-Base interactions energy: -469.899 where: short stacking energy: -207.750 Base-Backbone interact. energy: -1.321 local terms energy: -247.762393 where: bonds (distance) C4'-P energy: -55.698 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -39.768 tors. eta vs tors. theta energy: -53.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -660.771028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.771028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.771028 (E_RNA) where: Base-Base interactions energy: -419.760 where: short stacking energy: -194.076 Base-Backbone interact. energy: -1.226 local terms energy: -239.784668 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -512.333659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.333659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.333659 (E_RNA) where: Base-Base interactions energy: -291.156 where: short stacking energy: -155.523 Base-Backbone interact. energy: -0.034 local terms energy: -221.143821 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -54.612 flat angles C4'-P-C4' energy: -56.789 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -30.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -432.746064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.746064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.746064 (E_RNA) where: Base-Base interactions energy: -254.621 where: short stacking energy: -123.132 Base-Backbone interact. energy: 1.188 local terms energy: -179.312878 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -49.683 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -20.642 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: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -399.917492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.917492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.917492 (E_RNA) where: Base-Base interactions energy: -237.381 where: short stacking energy: -141.599 Base-Backbone interact. energy: -0.540 local terms energy: -161.997234 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -17.394 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: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -239.501367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.501367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.501367 (E_RNA) where: Base-Base interactions energy: -93.228 where: short stacking energy: -70.197 Base-Backbone interact. energy: 0.161 local terms energy: -146.434066 where: bonds (distance) C4'-P energy: -51.387 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: 6.499 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: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -959.313162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.313162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.313162 (E_RNA) where: Base-Base interactions energy: -642.546 where: short stacking energy: -290.034 Base-Backbone interact. energy: -0.362 local terms energy: -316.405291 where: bonds (distance) C4'-P energy: -58.960 bonds (distance) P-C4' energy: -61.339 flat angles C4'-P-C4' energy: -62.215 flat angles P-C4'-P energy: -47.157 tors. eta vs tors. theta energy: -86.734 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: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -823.871149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.871149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.871149 (E_RNA) where: Base-Base interactions energy: -551.346 where: short stacking energy: -246.396 Base-Backbone interact. energy: -1.327 local terms energy: -271.198246 where: bonds (distance) C4'-P energy: -60.802 bonds (distance) P-C4' energy: -55.406 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -78.241 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: 294 Temperature: 1.000000 Total energy: -845.069254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.069254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.069254 (E_RNA) where: Base-Base interactions energy: -565.928 where: short stacking energy: -253.222 Base-Backbone interact. energy: -2.616 local terms energy: -276.524905 where: bonds (distance) C4'-P energy: -51.861 bonds (distance) P-C4' energy: -51.573 flat angles C4'-P-C4' energy: -61.713 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -73.190 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: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -784.791105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.791105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.791105 (E_RNA) where: Base-Base interactions energy: -533.139 where: short stacking energy: -214.799 Base-Backbone interact. energy: -2.461 local terms energy: -249.191838 where: bonds (distance) C4'-P energy: -52.699 bonds (distance) P-C4' energy: -53.241 flat angles C4'-P-C4' energy: -57.326 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -55.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -704.788134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.788134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.788134 (E_RNA) where: Base-Base interactions energy: -466.705 where: short stacking energy: -244.397 Base-Backbone interact. energy: 2.185 local terms energy: -240.267368 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -38.815 tors. eta vs tors. theta energy: -68.100 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: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -692.159119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.159119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.159119 (E_RNA) where: Base-Base interactions energy: -464.014 where: short stacking energy: -202.553 Base-Backbone interact. energy: 0.176 local terms energy: -228.321043 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -42.362 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -534.879226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.879226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.879226 (E_RNA) where: Base-Base interactions energy: -304.713 where: short stacking energy: -162.953 Base-Backbone interact. energy: 1.393 local terms energy: -231.558790 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -52.313 flat angles C4'-P-C4' energy: -55.891 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -382.694608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.694608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.694608 (E_RNA) where: Base-Base interactions energy: -200.151 where: short stacking energy: -95.830 Base-Backbone interact. energy: -1.146 local terms energy: -181.397778 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -53.136 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -7.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -381.632245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.632245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.632245 (E_RNA) where: Base-Base interactions energy: -199.599 where: short stacking energy: -120.460 Base-Backbone interact. energy: -0.381 local terms energy: -181.652466 where: bonds (distance) C4'-P energy: -50.730 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -14.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -264.092805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.092805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.092805 (E_RNA) where: Base-Base interactions energy: -114.109 where: short stacking energy: -89.342 Base-Backbone interact. energy: 0.193 local terms energy: -150.177088 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -0.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -966.903036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.903036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.903036 (E_RNA) where: Base-Base interactions energy: -660.909 where: short stacking energy: -293.039 Base-Backbone interact. energy: -1.112 local terms energy: -304.882331 where: bonds (distance) C4'-P energy: -57.917 bonds (distance) P-C4' energy: -53.618 flat angles C4'-P-C4' energy: -59.373 flat angles P-C4'-P energy: -41.372 tors. eta vs tors. theta energy: -92.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -846.429537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.429537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.429537 (E_RNA) where: Base-Base interactions energy: -563.023 where: short stacking energy: -257.201 Base-Backbone interact. energy: -1.579 local terms energy: -281.826867 where: bonds (distance) C4'-P energy: -54.294 bonds (distance) P-C4' energy: -55.091 flat angles C4'-P-C4' energy: -64.315 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -72.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -844.467584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.467584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.467584 (E_RNA) where: Base-Base interactions energy: -558.771 where: short stacking energy: -252.386 Base-Backbone interact. energy: -0.084 local terms energy: -285.613571 where: bonds (distance) C4'-P energy: -62.642 bonds (distance) P-C4' energy: -60.274 flat angles C4'-P-C4' energy: -57.025 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -69.117 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: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -812.361278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.361278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.361278 (E_RNA) where: Base-Base interactions energy: -557.567 where: short stacking energy: -243.697 Base-Backbone interact. energy: 3.872 local terms energy: -258.666903 where: bonds (distance) C4'-P energy: -56.852 bonds (distance) P-C4' energy: -52.475 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -67.660 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: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -727.178958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.178958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.178958 (E_RNA) where: Base-Base interactions energy: -471.353 where: short stacking energy: -237.196 Base-Backbone interact. energy: -2.008 local terms energy: -253.817734 where: bonds (distance) C4'-P energy: -45.920 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -61.090 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -63.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -729.156616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.156616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.156616 (E_RNA) where: Base-Base interactions energy: -481.088 where: short stacking energy: -200.642 Base-Backbone interact. energy: -1.166 local terms energy: -246.902449 where: bonds (distance) C4'-P energy: -57.130 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -59.765 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -532.042749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.042749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.042749 (E_RNA) where: Base-Base interactions energy: -313.854 where: short stacking energy: -156.947 Base-Backbone interact. energy: 0.087 local terms energy: -218.276485 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -51.092 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -383.857931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.857931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.857931 (E_RNA) where: Base-Base interactions energy: -200.796 where: short stacking energy: -114.616 Base-Backbone interact. energy: -1.270 local terms energy: -181.792028 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -51.717 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -8.268 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: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -383.823111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.823111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.823111 (E_RNA) where: Base-Base interactions energy: -217.017 where: short stacking energy: -114.304 Base-Backbone interact. energy: 2.433 local terms energy: -169.238910 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -7.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -235.265027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.265027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.265027 (E_RNA) where: Base-Base interactions energy: -71.039 where: short stacking energy: -57.107 Base-Backbone interact. energy: 0.005 local terms energy: -164.231271 where: bonds (distance) C4'-P energy: -54.425 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: 2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -960.790419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.790419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.790419 (E_RNA) where: Base-Base interactions energy: -665.373 where: short stacking energy: -285.149 Base-Backbone interact. energy: -0.022 local terms energy: -295.395236 where: bonds (distance) C4'-P energy: -57.248 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -58.824 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -93.030 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: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -864.909022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.909022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.909022 (E_RNA) where: Base-Base interactions energy: -579.723 where: short stacking energy: -257.432 Base-Backbone interact. energy: -0.670 local terms energy: -284.516015 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -55.527 flat angles C4'-P-C4' energy: -63.486 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -79.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -800.177431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.177431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.177431 (E_RNA) where: Base-Base interactions energy: -529.866 where: short stacking energy: -246.759 Base-Backbone interact. energy: -1.799 local terms energy: -268.512312 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -57.028 flat angles C4'-P-C4' energy: -59.345 flat angles P-C4'-P energy: -40.038 tors. eta vs tors. theta energy: -64.933 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: 296 Temperature: 1.050000 Total energy: -813.121596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.121596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.121596 (E_RNA) where: Base-Base interactions energy: -560.401 where: short stacking energy: -225.835 Base-Backbone interact. energy: -3.618 local terms energy: -249.102717 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -57.512 flat angles C4'-P-C4' energy: -56.813 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -64.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -759.370174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.370174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.370174 (E_RNA) where: Base-Base interactions energy: -513.591 where: short stacking energy: -224.500 Base-Backbone interact. energy: -0.880 local terms energy: -244.899094 where: bonds (distance) C4'-P energy: -53.288 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -36.690 tors. eta vs tors. theta energy: -57.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -696.856467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.856467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.856467 (E_RNA) where: Base-Base interactions energy: -446.325 where: short stacking energy: -229.018 Base-Backbone interact. energy: -0.924 local terms energy: -249.607186 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -57.245 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -73.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -506.241286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.241286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.241286 (E_RNA) where: Base-Base interactions energy: -291.469 where: short stacking energy: -140.963 Base-Backbone interact. energy: -0.416 local terms energy: -214.355815 where: bonds (distance) C4'-P energy: -48.171 bonds (distance) P-C4' energy: -63.134 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -22.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -365.445154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.445154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.445154 (E_RNA) where: Base-Base interactions energy: -186.342 where: short stacking energy: -107.511 Base-Backbone interact. energy: -0.461 local terms energy: -178.642526 where: bonds (distance) C4'-P energy: -49.884 bonds (distance) P-C4' energy: -57.300 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -17.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -391.377034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.377034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.377034 (E_RNA) where: Base-Base interactions energy: -198.861 where: short stacking energy: -108.311 Base-Backbone interact. energy: 0.963 local terms energy: -193.478432 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -57.176 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -11.490 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: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -254.836876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.836876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.836876 (E_RNA) where: Base-Base interactions energy: -107.337 where: short stacking energy: -83.878 Base-Backbone interact. energy: -0.909 local terms energy: -146.590001 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -52.479 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: 1.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -924.202729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.202729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.202729 (E_RNA) where: Base-Base interactions energy: -632.606 where: short stacking energy: -266.935 Base-Backbone interact. energy: 0.961 local terms energy: -292.557853 where: bonds (distance) C4'-P energy: -56.531 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -57.587 flat angles P-C4'-P energy: -45.564 tors. eta vs tors. theta energy: -81.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -906.458888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.458888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.458888 (E_RNA) where: Base-Base interactions energy: -609.345 where: short stacking energy: -283.681 Base-Backbone interact. energy: -0.469 local terms energy: -296.644973 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -59.648 flat angles C4'-P-C4' energy: -64.871 flat angles P-C4'-P energy: -44.420 tors. eta vs tors. theta energy: -79.976 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: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -818.185338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.185338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.185338 (E_RNA) where: Base-Base interactions energy: -555.363 where: short stacking energy: -240.995 Base-Backbone interact. energy: -1.032 local terms energy: -261.790188 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -42.588 tors. eta vs tors. theta energy: -66.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -800.588334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.588334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.588334 (E_RNA) where: Base-Base interactions energy: -536.987 where: short stacking energy: -214.306 Base-Backbone interact. energy: -1.599 local terms energy: -262.002669 where: bonds (distance) C4'-P energy: -53.209 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -57.982 flat angles P-C4'-P energy: -40.713 tors. eta vs tors. theta energy: -59.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -727.774254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.774254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.774254 (E_RNA) where: Base-Base interactions energy: -477.383 where: short stacking energy: -202.460 Base-Backbone interact. energy: -0.619 local terms energy: -249.771624 where: bonds (distance) C4'-P energy: -52.769 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -54.334 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -54.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -659.701806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.701806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.701806 (E_RNA) where: Base-Base interactions energy: -421.941 where: short stacking energy: -195.432 Base-Backbone interact. energy: 0.026 local terms energy: -237.786115 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -61.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -502.655033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.655033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.655033 (E_RNA) where: Base-Base interactions energy: -289.098 where: short stacking energy: -140.125 Base-Backbone interact. energy: -0.892 local terms energy: -212.665464 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -53.377 flat angles C4'-P-C4' energy: -55.032 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -28.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -437.693890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.693890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.693890 (E_RNA) where: Base-Base interactions energy: -243.953 where: short stacking energy: -146.057 Base-Backbone interact. energy: 0.990 local terms energy: -194.731003 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -54.765 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -24.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -336.600841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.600841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.600841 (E_RNA) where: Base-Base interactions energy: -186.770 where: short stacking energy: -100.190 Base-Backbone interact. energy: 5.638 local terms energy: -155.468003 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -40.285 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -9.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -232.257233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.257233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.257233 (E_RNA) where: Base-Base interactions energy: -66.107 where: short stacking energy: -62.573 Base-Backbone interact. energy: -1.295 local terms energy: -164.855522 where: bonds (distance) C4'-P energy: -49.165 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: 10.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -938.046677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.046677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.046677 (E_RNA) where: Base-Base interactions energy: -640.958 where: short stacking energy: -278.839 Base-Backbone interact. energy: -0.719 local terms energy: -296.369993 where: bonds (distance) C4'-P energy: -54.854 bonds (distance) P-C4' energy: -52.047 flat angles C4'-P-C4' energy: -64.882 flat angles P-C4'-P energy: -39.081 tors. eta vs tors. theta energy: -85.505 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: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -901.626281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.626281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.626281 (E_RNA) where: Base-Base interactions energy: -602.766 where: short stacking energy: -270.617 Base-Backbone interact. energy: -1.921 local terms energy: -296.940170 where: bonds (distance) C4'-P energy: -56.349 bonds (distance) P-C4' energy: -55.414 flat angles C4'-P-C4' energy: -68.775 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -81.359 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: 298 Temperature: 1.000000 Total energy: -809.542437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.542437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.542437 (E_RNA) where: Base-Base interactions energy: -561.897 where: short stacking energy: -236.732 Base-Backbone interact. energy: 1.475 local terms energy: -249.120662 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -61.550 flat angles P-C4'-P energy: -37.954 tors. eta vs tors. theta energy: -53.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -822.540635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.540635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.540635 (E_RNA) where: Base-Base interactions energy: -552.029 where: short stacking energy: -237.907 Base-Backbone interact. energy: -1.535 local terms energy: -268.977243 where: bonds (distance) C4'-P energy: -54.862 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -58.254 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -72.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -748.477456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.477456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.477456 (E_RNA) where: Base-Base interactions energy: -484.404 where: short stacking energy: -218.184 Base-Backbone interact. energy: -0.767 local terms energy: -263.306623 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -56.225 flat angles C4'-P-C4' energy: -57.984 flat angles P-C4'-P energy: -40.087 tors. eta vs tors. theta energy: -59.558 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: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -657.492106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.492106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.492106 (E_RNA) where: Base-Base interactions energy: -417.148 where: short stacking energy: -207.511 Base-Backbone interact. energy: -1.131 local terms energy: -239.212231 where: bonds (distance) C4'-P energy: -51.281 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -57.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -501.810790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.810790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.810790 (E_RNA) where: Base-Base interactions energy: -297.328 where: short stacking energy: -168.092 Base-Backbone interact. energy: 0.191 local terms energy: -204.673856 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -52.134 flat angles P-C4'-P energy: -26.581 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: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -437.643829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.643829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.643829 (E_RNA) where: Base-Base interactions energy: -228.623 where: short stacking energy: -134.554 Base-Backbone interact. energy: 0.995 local terms energy: -210.016254 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -34.902 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: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -333.870456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.870456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.870456 (E_RNA) where: Base-Base interactions energy: -163.468 where: short stacking energy: -111.102 Base-Backbone interact. energy: 0.836 local terms energy: -171.238285 where: bonds (distance) C4'-P energy: -49.784 bonds (distance) P-C4' energy: -51.341 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -7.272 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: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -227.478583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.478583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.478583 (E_RNA) where: Base-Base interactions energy: -87.207 where: short stacking energy: -55.987 Base-Backbone interact. energy: 0.750 local terms energy: -141.021047 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: 9.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -930.059273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.059273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.059273 (E_RNA) where: Base-Base interactions energy: -625.282 where: short stacking energy: -269.616 Base-Backbone interact. energy: -0.786 local terms energy: -303.991005 where: bonds (distance) C4'-P energy: -54.466 bonds (distance) P-C4' energy: -62.403 flat angles C4'-P-C4' energy: -65.928 flat angles P-C4'-P energy: -38.235 tors. eta vs tors. theta energy: -82.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -869.039821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.039821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.039821 (E_RNA) where: Base-Base interactions energy: -595.664 where: short stacking energy: -256.954 Base-Backbone interact. energy: 0.218 local terms energy: -273.593503 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -58.999 flat angles C4'-P-C4' energy: -61.339 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -80.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -760.645549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.645549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.645549 (E_RNA) where: Base-Base interactions energy: -503.136 where: short stacking energy: -213.866 Base-Backbone interact. energy: 2.248 local terms energy: -259.757361 where: bonds (distance) C4'-P energy: -50.392 bonds (distance) P-C4' energy: -53.021 flat angles C4'-P-C4' energy: -65.200 flat angles P-C4'-P energy: -41.290 tors. eta vs tors. theta energy: -49.854 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: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -838.816958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.816958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.816958 (E_RNA) where: Base-Base interactions energy: -553.432 where: short stacking energy: -231.395 Base-Backbone interact. energy: -0.547 local terms energy: -284.837525 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -58.580 flat angles C4'-P-C4' energy: -55.053 flat angles P-C4'-P energy: -49.199 tors. eta vs tors. theta energy: -72.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -718.078109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.078109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.078109 (E_RNA) where: Base-Base interactions energy: -483.124 where: short stacking energy: -195.678 Base-Backbone interact. energy: 0.690 local terms energy: -235.644258 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -54.616 flat angles C4'-P-C4' energy: -53.631 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -710.387576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.387576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.387576 (E_RNA) where: Base-Base interactions energy: -447.277 where: short stacking energy: -233.307 Base-Backbone interact. energy: -0.820 local terms energy: -262.290564 where: bonds (distance) C4'-P energy: -54.914 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -56.534 flat angles P-C4'-P energy: -38.000 tors. eta vs tors. theta energy: -72.493 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: 299 Temperature: 1.200000 Total energy: -592.061653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.061653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.061653 (E_RNA) where: Base-Base interactions energy: -358.201 where: short stacking energy: -187.125 Base-Backbone interact. energy: 1.585 local terms energy: -235.446365 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -58.879 flat angles C4'-P-C4' energy: -55.225 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -410.020075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.020075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.020075 (E_RNA) where: Base-Base interactions energy: -220.372 where: short stacking energy: -130.303 Base-Backbone interact. energy: 2.608 local terms energy: -192.256705 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -27.532 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: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -353.859162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.859162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.859162 (E_RNA) where: Base-Base interactions energy: -199.064 where: short stacking energy: -109.835 Base-Backbone interact. energy: 0.325 local terms energy: -155.119896 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -15.862 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: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -251.704878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.704878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.704878 (E_RNA) where: Base-Base interactions energy: -98.301 where: short stacking energy: -87.920 Base-Backbone interact. energy: -1.090 local terms energy: -152.314551 where: bonds (distance) C4'-P energy: -48.456 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: 8.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -908.032149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.032149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.032149 (E_RNA) where: Base-Base interactions energy: -601.879 where: short stacking energy: -266.885 Base-Backbone interact. energy: -0.835 local terms energy: -305.318036 where: bonds (distance) C4'-P energy: -62.632 bonds (distance) P-C4' energy: -56.241 flat angles C4'-P-C4' energy: -60.915 flat angles P-C4'-P energy: -43.775 tors. eta vs tors. theta energy: -81.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -911.871722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.871722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.871722 (E_RNA) where: Base-Base interactions energy: -611.193 where: short stacking energy: -263.942 Base-Backbone interact. energy: -0.077 local terms energy: -300.602128 where: bonds (distance) C4'-P energy: -50.630 bonds (distance) P-C4' energy: -59.820 flat angles C4'-P-C4' energy: -63.037 flat angles P-C4'-P energy: -48.282 tors. eta vs tors. theta energy: -78.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -818.857241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.857241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.857241 (E_RNA) where: Base-Base interactions energy: -547.663 where: short stacking energy: -241.578 Base-Backbone interact. energy: -1.028 local terms energy: -270.165843 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -57.566 flat angles C4'-P-C4' energy: -55.027 flat angles P-C4'-P energy: -41.079 tors. eta vs tors. theta energy: -69.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -772.941474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.941474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.941474 (E_RNA) where: Base-Base interactions energy: -517.231 where: short stacking energy: -207.929 Base-Backbone interact. energy: -1.369 local terms energy: -254.341059 where: bonds (distance) C4'-P energy: -50.650 bonds (distance) P-C4' energy: -59.301 flat angles C4'-P-C4' energy: -57.369 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -58.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -718.718152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.718152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.718152 (E_RNA) where: Base-Base interactions energy: -457.237 where: short stacking energy: -238.412 Base-Backbone interact. energy: -0.691 local terms energy: -260.790779 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -51.800 flat angles C4'-P-C4' energy: -56.633 flat angles P-C4'-P energy: -45.767 tors. eta vs tors. theta energy: -65.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -731.483494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.483494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.483494 (E_RNA) where: Base-Base interactions energy: -499.315 where: short stacking energy: -225.843 Base-Backbone interact. energy: -0.691 local terms energy: -231.477583 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -45.029 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -65.660 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: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -581.127096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.127096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.127096 (E_RNA) where: Base-Base interactions energy: -354.684 where: short stacking energy: -174.205 Base-Backbone interact. energy: -1.370 local terms energy: -225.072634 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -32.398 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: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -405.526397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.526397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.526397 (E_RNA) where: Base-Base interactions energy: -232.187 where: short stacking energy: -137.807 Base-Backbone interact. energy: 0.094 local terms energy: -173.432537 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -18.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -321.533928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.533928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.533928 (E_RNA) where: Base-Base interactions energy: -157.131 where: short stacking energy: -97.946 Base-Backbone interact. energy: -2.372 local terms energy: -162.030610 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: 3.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -224.528748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.528748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.528748 (E_RNA) where: Base-Base interactions energy: -88.123 where: short stacking energy: -71.537 Base-Backbone interact. energy: 0.357 local terms energy: -136.763419 where: bonds (distance) C4'-P energy: -54.847 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: 2.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -914.623457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.623457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.623457 (E_RNA) where: Base-Base interactions energy: -625.598 where: short stacking energy: -272.991 Base-Backbone interact. energy: -1.485 local terms energy: -287.540146 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -56.908 flat angles C4'-P-C4' energy: -65.144 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -74.420 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: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -917.575222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.575222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.575222 (E_RNA) where: Base-Base interactions energy: -631.821 where: short stacking energy: -274.515 Base-Backbone interact. energy: -0.257 local terms energy: -285.497572 where: bonds (distance) C4'-P energy: -54.094 bonds (distance) P-C4' energy: -55.277 flat angles C4'-P-C4' energy: -61.242 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -78.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -799.621773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.621773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.621773 (E_RNA) where: Base-Base interactions energy: -503.407 where: short stacking energy: -229.987 Base-Backbone interact. energy: -0.812 local terms energy: -295.402376 where: bonds (distance) C4'-P energy: -58.837 bonds (distance) P-C4' energy: -61.647 flat angles C4'-P-C4' energy: -60.493 flat angles P-C4'-P energy: -43.320 tors. eta vs tors. theta energy: -71.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -732.365438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.365438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.365438 (E_RNA) where: Base-Base interactions energy: -465.027 where: short stacking energy: -229.624 Base-Backbone interact. energy: 0.232 local terms energy: -267.570062 where: bonds (distance) C4'-P energy: -54.544 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -55.804 flat angles P-C4'-P energy: -40.055 tors. eta vs tors. theta energy: -68.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -765.558264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.558264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.558264 (E_RNA) where: Base-Base interactions energy: -534.390 where: short stacking energy: -210.228 Base-Backbone interact. energy: -1.254 local terms energy: -229.914773 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -44.913 flat angles P-C4'-P energy: -39.018 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: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -741.949322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.949322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.949322 (E_RNA) where: Base-Base interactions energy: -500.008 where: short stacking energy: -218.427 Base-Backbone interact. energy: -0.918 local terms energy: -241.023347 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -55.332 flat angles P-C4'-P energy: -39.932 tors. eta vs tors. theta energy: -53.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -568.823922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.823922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.823922 (E_RNA) where: Base-Base interactions energy: -347.859 where: short stacking energy: -174.909 Base-Backbone interact. energy: -1.022 local terms energy: -219.942438 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -55.208 flat angles C4'-P-C4' energy: -56.304 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -402.103714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.103714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.103714 (E_RNA) where: Base-Base interactions energy: -218.762 where: short stacking energy: -113.789 Base-Backbone interact. energy: -0.120 local terms energy: -183.221599 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -53.807 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -13.129 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: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -350.967782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.967782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.967782 (E_RNA) where: Base-Base interactions energy: -175.283 where: short stacking energy: -119.564 Base-Backbone interact. energy: 1.125 local terms energy: -176.809871 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -19.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -242.441845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.441845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.441845 (E_RNA) where: Base-Base interactions energy: -83.847 where: short stacking energy: -57.482 Base-Backbone interact. energy: -1.932 local terms energy: -156.663344 where: bonds (distance) C4'-P energy: -54.267 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: 13.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -954.178927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.178927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.178927 (E_RNA) where: Base-Base interactions energy: -642.367 where: short stacking energy: -280.707 Base-Backbone interact. energy: -0.248 local terms energy: -311.564048 where: bonds (distance) C4'-P energy: -53.321 bonds (distance) P-C4' energy: -58.366 flat angles C4'-P-C4' energy: -65.859 flat angles P-C4'-P energy: -51.373 tors. eta vs tors. theta energy: -82.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -892.816073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.816073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.816073 (E_RNA) where: Base-Base interactions energy: -607.314 where: short stacking energy: -261.719 Base-Backbone interact. energy: -1.018 local terms energy: -284.484284 where: bonds (distance) C4'-P energy: -56.853 bonds (distance) P-C4' energy: -53.782 flat angles C4'-P-C4' energy: -58.120 flat angles P-C4'-P energy: -38.835 tors. eta vs tors. theta energy: -76.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -821.715765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.715765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.715765 (E_RNA) where: Base-Base interactions energy: -537.750 where: short stacking energy: -261.689 Base-Backbone interact. energy: -0.283 local terms energy: -283.683346 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -56.065 flat angles C4'-P-C4' energy: -64.264 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -76.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -738.824307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.824307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.824307 (E_RNA) where: Base-Base interactions energy: -481.415 where: short stacking energy: -244.847 Base-Backbone interact. energy: -0.126 local terms energy: -257.283607 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -56.422 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -69.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -742.299246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.299246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.299246 (E_RNA) where: Base-Base interactions energy: -491.879 where: short stacking energy: -199.011 Base-Backbone interact. energy: -1.137 local terms energy: -249.283817 where: bonds (distance) C4'-P energy: -56.494 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -55.982 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -53.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -731.308032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.308032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.308032 (E_RNA) where: Base-Base interactions energy: -493.794 where: short stacking energy: -218.980 Base-Backbone interact. energy: -0.419 local terms energy: -237.095407 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -60.940 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -64.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -512.019258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.019258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.019258 (E_RNA) where: Base-Base interactions energy: -296.687 where: short stacking energy: -157.346 Base-Backbone interact. energy: -2.083 local terms energy: -213.248951 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -42.303 tors. eta vs tors. theta energy: -23.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -389.515079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.515079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.515079 (E_RNA) where: Base-Base interactions energy: -215.564 where: short stacking energy: -124.330 Base-Backbone interact. energy: -0.365 local terms energy: -173.585888 where: bonds (distance) C4'-P energy: -50.691 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -21.922 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: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -348.846657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.846657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.846657 (E_RNA) where: Base-Base interactions energy: -181.816 where: short stacking energy: -111.737 Base-Backbone interact. energy: -0.336 local terms energy: -166.695061 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -9.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -245.808091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.808091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.808091 (E_RNA) where: Base-Base interactions energy: -97.974 where: short stacking energy: -63.637 Base-Backbone interact. energy: -0.035 local terms energy: -147.798801 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -56.948 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: 11.067 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: 303 Temperature: 0.900000 Total energy: -955.206604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.206604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.206604 (E_RNA) where: Base-Base interactions energy: -650.920 where: short stacking energy: -290.174 Base-Backbone interact. energy: -0.746 local terms energy: -303.540832 where: bonds (distance) C4'-P energy: -54.530 bonds (distance) P-C4' energy: -54.027 flat angles C4'-P-C4' energy: -67.982 flat angles P-C4'-P energy: -42.724 tors. eta vs tors. theta energy: -84.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -893.801873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.801873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.801873 (E_RNA) where: Base-Base interactions energy: -613.814 where: short stacking energy: -275.498 Base-Backbone interact. energy: -2.130 local terms energy: -277.858020 where: bonds (distance) C4'-P energy: -52.798 bonds (distance) P-C4' energy: -51.723 flat angles C4'-P-C4' energy: -58.976 flat angles P-C4'-P energy: -41.715 tors. eta vs tors. theta energy: -72.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -824.818624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.818624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.818624 (E_RNA) where: Base-Base interactions energy: -542.543 where: short stacking energy: -264.152 Base-Backbone interact. energy: -1.460 local terms energy: -280.815713 where: bonds (distance) C4'-P energy: -49.805 bonds (distance) P-C4' energy: -57.242 flat angles C4'-P-C4' energy: -54.473 flat angles P-C4'-P energy: -48.428 tors. eta vs tors. theta energy: -70.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -752.628036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.628036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.628036 (E_RNA) where: Base-Base interactions energy: -521.605 where: short stacking energy: -211.165 Base-Backbone interact. energy: -0.877 local terms energy: -230.146097 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -54.704 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -47.297 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: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -732.235112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.235112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.235112 (E_RNA) where: Base-Base interactions energy: -452.559 where: short stacking energy: -227.634 Base-Backbone interact. energy: -0.253 local terms energy: -279.423767 where: bonds (distance) C4'-P energy: -51.199 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -64.588 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -77.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -693.838924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.838924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.838924 (E_RNA) where: Base-Base interactions energy: -459.335 where: short stacking energy: -189.226 Base-Backbone interact. energy: -2.020 local terms energy: -232.484274 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -49.509 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -528.326345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.326345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.326345 (E_RNA) where: Base-Base interactions energy: -316.149 where: short stacking energy: -168.654 Base-Backbone interact. energy: 0.318 local terms energy: -212.495221 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -48.103 flat angles P-C4'-P energy: -46.310 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -387.390750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.390750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.390750 (E_RNA) where: Base-Base interactions energy: -212.896 where: short stacking energy: -132.907 Base-Backbone interact. energy: 1.239 local terms energy: -175.733170 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -54.095 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -12.921 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: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -355.333447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.333447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.333447 (E_RNA) where: Base-Base interactions energy: -179.075 where: short stacking energy: -98.606 Base-Backbone interact. energy: 3.321 local terms energy: -179.579544 where: bonds (distance) C4'-P energy: -53.361 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -8.398 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: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -229.210186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.210186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.210186 (E_RNA) where: Base-Base interactions energy: -74.500 where: short stacking energy: -57.176 Base-Backbone interact. energy: -0.773 local terms energy: -153.936584 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: 11.455 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: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -938.167327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.167327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.167327 (E_RNA) where: Base-Base interactions energy: -647.474 where: short stacking energy: -273.731 Base-Backbone interact. energy: 0.030 local terms energy: -290.722611 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -61.963 flat angles C4'-P-C4' energy: -56.596 flat angles P-C4'-P energy: -40.487 tors. eta vs tors. theta energy: -88.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -890.736261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.736261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.736261 (E_RNA) where: Base-Base interactions energy: -605.361 where: short stacking energy: -271.966 Base-Backbone interact. energy: 0.580 local terms energy: -285.955529 where: bonds (distance) C4'-P energy: -57.047 bonds (distance) P-C4' energy: -49.039 flat angles C4'-P-C4' energy: -61.086 flat angles P-C4'-P energy: -43.263 tors. eta vs tors. theta energy: -75.520 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: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -758.331820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.331820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.331820 (E_RNA) where: Base-Base interactions energy: -520.062 where: short stacking energy: -207.454 Base-Backbone interact. energy: 3.450 local terms energy: -241.720126 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -52.700 flat angles C4'-P-C4' energy: -56.574 flat angles P-C4'-P energy: -37.645 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: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -795.799876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.799876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.799876 (E_RNA) where: Base-Base interactions energy: -540.105 where: short stacking energy: -233.533 Base-Backbone interact. energy: -1.114 local terms energy: -254.581020 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -55.932 flat angles C4'-P-C4' energy: -54.096 flat angles P-C4'-P energy: -41.653 tors. eta vs tors. theta energy: -60.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -692.583587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.583587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.583587 (E_RNA) where: Base-Base interactions energy: -433.788 where: short stacking energy: -190.955 Base-Backbone interact. energy: -1.035 local terms energy: -257.761319 where: bonds (distance) C4'-P energy: -59.599 bonds (distance) P-C4' energy: -59.901 flat angles C4'-P-C4' energy: -57.328 flat angles P-C4'-P energy: -40.504 tors. eta vs tors. theta energy: -40.430 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: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -720.192919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.192919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.192919 (E_RNA) where: Base-Base interactions energy: -458.349 where: short stacking energy: -227.150 Base-Backbone interact. energy: -0.999 local terms energy: -260.844970 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -52.120 flat angles C4'-P-C4' energy: -48.330 flat angles P-C4'-P energy: -39.529 tors. eta vs tors. theta energy: -70.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -419.301635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.301635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.301635 (E_RNA) where: Base-Base interactions energy: -219.745 where: short stacking energy: -131.417 Base-Backbone interact. energy: -0.631 local terms energy: -198.925744 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -52.941 flat angles C4'-P-C4' energy: -47.735 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -489.487349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.487349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.487349 (E_RNA) where: Base-Base interactions energy: -291.252 where: short stacking energy: -142.918 Base-Backbone interact. energy: -0.028 local terms energy: -198.207968 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -52.617 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -25.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -354.863247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.863247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.863247 (E_RNA) where: Base-Base interactions energy: -199.390 where: short stacking energy: -94.437 Base-Backbone interact. energy: 2.189 local terms energy: -157.661776 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -11.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -236.535346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.535346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.535346 (E_RNA) where: Base-Base interactions energy: -98.181 where: short stacking energy: -76.611 Base-Backbone interact. energy: -0.599 local terms energy: -137.755742 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: 12.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -956.136240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.136240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.136240 (E_RNA) where: Base-Base interactions energy: -640.668 where: short stacking energy: -281.923 Base-Backbone interact. energy: -2.640 local terms energy: -312.828460 where: bonds (distance) C4'-P energy: -61.916 bonds (distance) P-C4' energy: -58.205 flat angles C4'-P-C4' energy: -59.959 flat angles P-C4'-P energy: -44.628 tors. eta vs tors. theta energy: -88.121 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: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -880.643254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.643254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.643254 (E_RNA) where: Base-Base interactions energy: -589.310 where: short stacking energy: -259.335 Base-Backbone interact. energy: -2.051 local terms energy: -289.282208 where: bonds (distance) C4'-P energy: -56.895 bonds (distance) P-C4' energy: -51.291 flat angles C4'-P-C4' energy: -61.859 flat angles P-C4'-P energy: -43.447 tors. eta vs tors. theta energy: -75.790 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: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -790.360037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.360037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.360037 (E_RNA) where: Base-Base interactions energy: -538.573 where: short stacking energy: -227.013 Base-Backbone interact. energy: -3.775 local terms energy: -248.011807 where: bonds (distance) C4'-P energy: -52.016 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -58.911 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -56.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -854.362581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.362581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.362581 (E_RNA) where: Base-Base interactions energy: -592.430 where: short stacking energy: -238.577 Base-Backbone interact. energy: -0.741 local terms energy: -261.191867 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -55.216 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -71.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -708.558078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.558078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.558078 (E_RNA) where: Base-Base interactions energy: -460.472 where: short stacking energy: -196.576 Base-Backbone interact. energy: -1.870 local terms energy: -246.216403 where: bonds (distance) C4'-P energy: -50.624 bonds (distance) P-C4' energy: -53.226 flat angles C4'-P-C4' energy: -53.813 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -53.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -681.139292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.139292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.139292 (E_RNA) where: Base-Base interactions energy: -434.158 where: short stacking energy: -206.693 Base-Backbone interact. energy: -2.970 local terms energy: -244.010790 where: bonds (distance) C4'-P energy: -53.787 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -56.490 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -57.608 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: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -429.167812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.167812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.167812 (E_RNA) where: Base-Base interactions energy: -244.915 where: short stacking energy: -136.501 Base-Backbone interact. energy: -0.214 local terms energy: -184.038083 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -61.614 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -20.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -512.281009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.281009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.281009 (E_RNA) where: Base-Base interactions energy: -331.790 where: short stacking energy: -156.462 Base-Backbone interact. energy: 1.869 local terms energy: -182.360571 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -31.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -339.390759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.390759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.390759 (E_RNA) where: Base-Base interactions energy: -153.042 where: short stacking energy: -81.715 Base-Backbone interact. energy: 0.565 local terms energy: -186.913838 where: bonds (distance) C4'-P energy: -50.118 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -41.596 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -12.645 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: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -257.194811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.194811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.194811 (E_RNA) where: Base-Base interactions energy: -89.061 where: short stacking energy: -78.136 Base-Backbone interact. energy: -0.598 local terms energy: -167.535401 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -22.655 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: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -950.907693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.907693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.907693 (E_RNA) where: Base-Base interactions energy: -651.423 where: short stacking energy: -278.849 Base-Backbone interact. energy: -0.695 local terms energy: -298.789831 where: bonds (distance) C4'-P energy: -49.216 bonds (distance) P-C4' energy: -64.531 flat angles C4'-P-C4' energy: -65.521 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -83.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -915.687137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.687137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.687137 (E_RNA) where: Base-Base interactions energy: -633.321 where: short stacking energy: -268.901 Base-Backbone interact. energy: -2.826 local terms energy: -279.540912 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -55.595 flat angles C4'-P-C4' energy: -58.246 flat angles P-C4'-P energy: -41.265 tors. eta vs tors. theta energy: -79.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -851.200187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.200187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.200187 (E_RNA) where: Base-Base interactions energy: -566.796 where: short stacking energy: -251.252 Base-Backbone interact. energy: -0.683 local terms energy: -283.720668 where: bonds (distance) C4'-P energy: -52.084 bonds (distance) P-C4' energy: -53.622 flat angles C4'-P-C4' energy: -56.238 flat angles P-C4'-P energy: -41.664 tors. eta vs tors. theta energy: -80.112 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: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -765.489398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.489398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.489398 (E_RNA) where: Base-Base interactions energy: -523.122 where: short stacking energy: -221.114 Base-Backbone interact. energy: -0.813 local terms energy: -241.554440 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -54.706 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -52.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -712.151396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.151396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.151396 (E_RNA) where: Base-Base interactions energy: -450.354 where: short stacking energy: -228.202 Base-Backbone interact. energy: 2.637 local terms energy: -264.434836 where: bonds (distance) C4'-P energy: -54.348 bonds (distance) P-C4' energy: -57.799 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -65.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -670.629027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.629027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.629027 (E_RNA) where: Base-Base interactions energy: -442.958 where: short stacking energy: -194.449 Base-Backbone interact. energy: 0.618 local terms energy: -228.288841 where: bonds (distance) C4'-P energy: -51.256 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -57.710 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: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -514.370715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.370715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.370715 (E_RNA) where: Base-Base interactions energy: -308.407 where: short stacking energy: -169.249 Base-Backbone interact. energy: -0.569 local terms energy: -205.394336 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -44.161 tors. eta vs tors. theta energy: -29.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -395.456543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.456543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.456543 (E_RNA) where: Base-Base interactions energy: -220.412 where: short stacking energy: -102.923 Base-Backbone interact. energy: -1.648 local terms energy: -173.396383 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -54.245 flat angles C4'-P-C4' energy: -38.045 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -10.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -295.872572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.872572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.872572 (E_RNA) where: Base-Base interactions energy: -146.842 where: short stacking energy: -86.865 Base-Backbone interact. energy: -1.115 local terms energy: -147.915853 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -54.354 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: 6.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -244.518164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.518164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.518164 (E_RNA) where: Base-Base interactions energy: -99.247 where: short stacking energy: -72.335 Base-Backbone interact. energy: 1.699 local terms energy: -146.970231 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: 11.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -971.163998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.163998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.163998 (E_RNA) where: Base-Base interactions energy: -667.736 where: short stacking energy: -295.916 Base-Backbone interact. energy: -1.482 local terms energy: -301.945619 where: bonds (distance) C4'-P energy: -56.353 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -63.744 flat angles P-C4'-P energy: -43.071 tors. eta vs tors. theta energy: -86.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -908.076919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.076919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.076919 (E_RNA) where: Base-Base interactions energy: -609.784 where: short stacking energy: -266.679 Base-Backbone interact. energy: -1.985 local terms energy: -296.307549 where: bonds (distance) C4'-P energy: -58.113 bonds (distance) P-C4' energy: -56.123 flat angles C4'-P-C4' energy: -62.445 flat angles P-C4'-P energy: -43.010 tors. eta vs tors. theta energy: -76.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -867.351508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.351508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.351508 (E_RNA) where: Base-Base interactions energy: -582.323 where: short stacking energy: -262.220 Base-Backbone interact. energy: -1.173 local terms energy: -283.855525 where: bonds (distance) C4'-P energy: -54.431 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -68.749 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -80.478 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: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -709.099060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.099060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.099060 (E_RNA) where: Base-Base interactions energy: -469.079 where: short stacking energy: -215.580 Base-Backbone interact. energy: -0.816 local terms energy: -239.203737 where: bonds (distance) C4'-P energy: -59.812 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -57.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -752.159156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.159156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.159156 (E_RNA) where: Base-Base interactions energy: -514.168 where: short stacking energy: -222.689 Base-Backbone interact. energy: 0.462 local terms energy: -238.453224 where: bonds (distance) C4'-P energy: -49.444 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -62.916 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: 307 Temperature: 1.150000 Total energy: -675.262824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.262824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.262824 (E_RNA) where: Base-Base interactions energy: -436.797 where: short stacking energy: -197.577 Base-Backbone interact. energy: -1.232 local terms energy: -237.233804 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -59.569 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -34.726 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: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -536.514143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.514143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.514143 (E_RNA) where: Base-Base interactions energy: -313.552 where: short stacking energy: -154.098 Base-Backbone interact. energy: 0.169 local terms energy: -223.131264 where: bonds (distance) C4'-P energy: -52.347 bonds (distance) P-C4' energy: -52.329 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -42.883 tors. eta vs tors. theta energy: -22.485 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: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -399.188790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.188790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.188790 (E_RNA) where: Base-Base interactions energy: -243.884 where: short stacking energy: -117.209 Base-Backbone interact. energy: 4.004 local terms energy: -159.309008 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -10.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -285.511870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.511870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.511870 (E_RNA) where: Base-Base interactions energy: -113.430 where: short stacking energy: -106.024 Base-Backbone interact. energy: -0.421 local terms energy: -171.660485 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -12.058 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: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -244.020618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.020618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.020618 (E_RNA) where: Base-Base interactions energy: -87.607 where: short stacking energy: -69.906 Base-Backbone interact. energy: -1.370 local terms energy: -155.043942 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: 3.417 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: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -968.072483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.072483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.072483 (E_RNA) where: Base-Base interactions energy: -662.291 where: short stacking energy: -275.102 Base-Backbone interact. energy: -0.872 local terms energy: -304.909937 where: bonds (distance) C4'-P energy: -56.480 bonds (distance) P-C4' energy: -53.858 flat angles C4'-P-C4' energy: -65.331 flat angles P-C4'-P energy: -42.539 tors. eta vs tors. theta energy: -86.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -899.263790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.263790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.263790 (E_RNA) where: Base-Base interactions energy: -606.132 where: short stacking energy: -275.376 Base-Backbone interact. energy: 0.038 local terms energy: -293.170236 where: bonds (distance) C4'-P energy: -60.177 bonds (distance) P-C4' energy: -53.337 flat angles C4'-P-C4' energy: -60.567 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -80.780 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: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -870.597145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.597145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.597145 (E_RNA) where: Base-Base interactions energy: -589.689 where: short stacking energy: -248.101 Base-Backbone interact. energy: -1.026 local terms energy: -279.882494 where: bonds (distance) C4'-P energy: -55.131 bonds (distance) P-C4' energy: -55.265 flat angles C4'-P-C4' energy: -58.795 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -73.854 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: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -740.402569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.402569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.402569 (E_RNA) where: Base-Base interactions energy: -467.785 where: short stacking energy: -240.201 Base-Backbone interact. energy: 1.648 local terms energy: -274.265670 where: bonds (distance) C4'-P energy: -54.469 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -62.199 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -77.384 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: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -722.511843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.511843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.511843 (E_RNA) where: Base-Base interactions energy: -494.508 where: short stacking energy: -216.089 Base-Backbone interact. energy: -1.347 local terms energy: -226.656800 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -60.882 flat angles P-C4'-P energy: -29.688 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: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -684.876555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.876555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.876555 (E_RNA) where: Base-Base interactions energy: -444.434 where: short stacking energy: -214.568 Base-Backbone interact. energy: -1.031 local terms energy: -239.411349 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -56.046 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -60.313 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: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -563.228271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.228271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.228271 (E_RNA) where: Base-Base interactions energy: -354.996 where: short stacking energy: -180.175 Base-Backbone interact. energy: -0.911 local terms energy: -207.321429 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -51.326 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -424.813366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.813366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.813366 (E_RNA) where: Base-Base interactions energy: -243.038 where: short stacking energy: -127.910 Base-Backbone interact. energy: 2.984 local terms energy: -184.759599 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -22.251 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: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -259.332612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.332612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.332612 (E_RNA) where: Base-Base interactions energy: -111.638 where: short stacking energy: -79.879 Base-Backbone interact. energy: -1.000 local terms energy: -146.695273 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: 7.264 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: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -257.174688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.174688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.174688 (E_RNA) where: Base-Base interactions energy: -102.164 where: short stacking energy: -64.116 Base-Backbone interact. energy: -1.322 local terms energy: -153.689030 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -1.019 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: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -922.672169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.672169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.672169 (E_RNA) where: Base-Base interactions energy: -624.020 where: short stacking energy: -259.824 Base-Backbone interact. energy: -1.588 local terms energy: -297.064423 where: bonds (distance) C4'-P energy: -55.127 bonds (distance) P-C4' energy: -59.005 flat angles C4'-P-C4' energy: -59.882 flat angles P-C4'-P energy: -38.965 tors. eta vs tors. theta energy: -84.085 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: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -896.826222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.826222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.826222 (E_RNA) where: Base-Base interactions energy: -597.259 where: short stacking energy: -254.655 Base-Backbone interact. energy: -1.650 local terms energy: -297.917026 where: bonds (distance) C4'-P energy: -55.700 bonds (distance) P-C4' energy: -62.131 flat angles C4'-P-C4' energy: -61.246 flat angles P-C4'-P energy: -43.255 tors. eta vs tors. theta energy: -75.585 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: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -888.020324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.020324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.020324 (E_RNA) where: Base-Base interactions energy: -601.101 where: short stacking energy: -258.594 Base-Backbone interact. energy: -1.763 local terms energy: -285.156501 where: bonds (distance) C4'-P energy: -52.037 bonds (distance) P-C4' energy: -54.638 flat angles C4'-P-C4' energy: -61.054 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -78.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -724.519593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.519593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.519593 (E_RNA) where: Base-Base interactions energy: -461.822 where: short stacking energy: -226.725 Base-Backbone interact. energy: -0.423 local terms energy: -262.274277 where: bonds (distance) C4'-P energy: -56.343 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -59.378 flat angles P-C4'-P energy: -39.746 tors. eta vs tors. theta energy: -64.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -709.918406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.918406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.918406 (E_RNA) where: Base-Base interactions energy: -490.916 where: short stacking energy: -210.351 Base-Backbone interact. energy: 2.011 local terms energy: -221.012541 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -54.593 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -28.854 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: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -653.164426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.164426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.164426 (E_RNA) where: Base-Base interactions energy: -428.218 where: short stacking energy: -192.194 Base-Backbone interact. energy: -0.933 local terms energy: -224.013290 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -53.993 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -500.443002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.443002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.443002 (E_RNA) where: Base-Base interactions energy: -304.890 where: short stacking energy: -137.185 Base-Backbone interact. energy: -0.475 local terms energy: -195.078238 where: bonds (distance) C4'-P energy: -54.260 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -19.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -416.983063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.983063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.983063 (E_RNA) where: Base-Base interactions energy: -220.805 where: short stacking energy: -114.699 Base-Backbone interact. energy: -0.901 local terms energy: -195.277237 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -55.609 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -17.081 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: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -289.773388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.773388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.773388 (E_RNA) where: Base-Base interactions energy: -123.011 where: short stacking energy: -98.408 Base-Backbone interact. energy: 2.751 local terms energy: -169.513537 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -53.920 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: 1.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -249.541944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.541944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.541944 (E_RNA) where: Base-Base interactions energy: -98.686 where: short stacking energy: -81.550 Base-Backbone interact. energy: -0.903 local terms energy: -149.953472 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -51.669 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: 7.108 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: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -942.583106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.583106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.583106 (E_RNA) where: Base-Base interactions energy: -646.159 where: short stacking energy: -271.673 Base-Backbone interact. energy: -0.427 local terms energy: -295.997548 where: bonds (distance) C4'-P energy: -51.573 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -46.222 tors. eta vs tors. theta energy: -85.926 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: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -894.775979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.775979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.775979 (E_RNA) where: Base-Base interactions energy: -601.948 where: short stacking energy: -272.937 Base-Backbone interact. energy: -1.292 local terms energy: -291.536164 where: bonds (distance) C4'-P energy: -61.888 bonds (distance) P-C4' energy: -56.297 flat angles C4'-P-C4' energy: -55.890 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -83.215 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: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -873.680619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.680619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.680619 (E_RNA) where: Base-Base interactions energy: -591.424 where: short stacking energy: -243.495 Base-Backbone interact. energy: -1.508 local terms energy: -280.748819 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -57.510 flat angles C4'-P-C4' energy: -56.861 flat angles P-C4'-P energy: -47.393 tors. eta vs tors. theta energy: -71.732 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: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -730.007776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.007776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.007776 (E_RNA) where: Base-Base interactions energy: -473.775 where: short stacking energy: -237.423 Base-Backbone interact. energy: -3.819 local terms energy: -252.413672 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -54.055 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -69.047 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: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -723.996643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.996643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.996643 (E_RNA) where: Base-Base interactions energy: -488.820 where: short stacking energy: -211.655 Base-Backbone interact. energy: -0.976 local terms energy: -234.200994 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -50.106 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -61.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -609.606287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.606287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.606287 (E_RNA) where: Base-Base interactions energy: -393.786 where: short stacking energy: -191.392 Base-Backbone interact. energy: -2.074 local terms energy: -213.746542 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -471.571336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.571336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.571336 (E_RNA) where: Base-Base interactions energy: -272.526 where: short stacking energy: -138.414 Base-Backbone interact. energy: -0.668 local terms energy: -198.377209 where: bonds (distance) C4'-P energy: -53.384 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -429.594967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.594967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.594967 (E_RNA) where: Base-Base interactions energy: -248.295 where: short stacking energy: -124.040 Base-Backbone interact. energy: -0.280 local terms energy: -181.019671 where: bonds (distance) C4'-P energy: -52.568 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -28.915 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: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -247.226904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.226904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.226904 (E_RNA) where: Base-Base interactions energy: -87.974 where: short stacking energy: -72.907 Base-Backbone interact. energy: 5.260 local terms energy: -164.512451 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -5.472 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: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -232.440608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.440608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.440608 (E_RNA) where: Base-Base interactions energy: -83.645 where: short stacking energy: -73.564 Base-Backbone interact. energy: 0.412 local terms energy: -149.207901 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: 5.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -941.825976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.825976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.825976 (E_RNA) where: Base-Base interactions energy: -643.359 where: short stacking energy: -263.680 Base-Backbone interact. energy: -1.148 local terms energy: -297.318911 where: bonds (distance) C4'-P energy: -57.601 bonds (distance) P-C4' energy: -54.309 flat angles C4'-P-C4' energy: -63.941 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -81.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -869.476257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.476257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.476257 (E_RNA) where: Base-Base interactions energy: -594.266 where: short stacking energy: -256.317 Base-Backbone interact. energy: 0.380 local terms energy: -275.590614 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -66.278 flat angles P-C4'-P energy: -42.854 tors. eta vs tors. theta energy: -74.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -885.420038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.420038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.420038 (E_RNA) where: Base-Base interactions energy: -589.483 where: short stacking energy: -256.309 Base-Backbone interact. energy: -0.212 local terms energy: -295.724630 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -58.469 flat angles C4'-P-C4' energy: -60.793 flat angles P-C4'-P energy: -45.169 tors. eta vs tors. theta energy: -79.860 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: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -747.531559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.531559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.531559 (E_RNA) where: Base-Base interactions energy: -489.038 where: short stacking energy: -199.208 Base-Backbone interact. energy: -1.096 local terms energy: -257.397974 where: bonds (distance) C4'-P energy: -56.032 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -59.991 flat angles P-C4'-P energy: -40.697 tors. eta vs tors. theta energy: -55.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -712.986253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.986253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.986253 (E_RNA) where: Base-Base interactions energy: -461.671 where: short stacking energy: -218.189 Base-Backbone interact. energy: -1.033 local terms energy: -250.281719 where: bonds (distance) C4'-P energy: -47.474 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -42.923 tors. eta vs tors. theta energy: -66.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -620.591750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.591750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.591750 (E_RNA) where: Base-Base interactions energy: -393.853 where: short stacking energy: -167.568 Base-Backbone interact. energy: -1.453 local terms energy: -225.286032 where: bonds (distance) C4'-P energy: -50.135 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -37.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -490.382430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.382430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.382430 (E_RNA) where: Base-Base interactions energy: -279.595 where: short stacking energy: -138.082 Base-Backbone interact. energy: -1.323 local terms energy: -209.464454 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -59.575 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -32.121 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: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -404.771627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.771627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.771627 (E_RNA) where: Base-Base interactions energy: -222.055 where: short stacking energy: -119.530 Base-Backbone interact. energy: -1.983 local terms energy: -180.734011 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -21.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -275.841936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.841936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.841936 (E_RNA) where: Base-Base interactions energy: -129.466 where: short stacking energy: -98.640 Base-Backbone interact. energy: 0.209 local terms energy: -146.584916 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -3.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -236.714422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.714422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.714422 (E_RNA) where: Base-Base interactions energy: -79.766 where: short stacking energy: -64.563 Base-Backbone interact. energy: -0.374 local terms energy: -156.574285 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: 1.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -927.091009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.091009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.091009 (E_RNA) where: Base-Base interactions energy: -630.411 where: short stacking energy: -262.286 Base-Backbone interact. energy: 0.060 local terms energy: -296.739741 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -58.108 flat angles C4'-P-C4' energy: -64.806 flat angles P-C4'-P energy: -46.795 tors. eta vs tors. theta energy: -81.036 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: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -855.291525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.291525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.291525 (E_RNA) where: Base-Base interactions energy: -590.591 where: short stacking energy: -258.866 Base-Backbone interact. energy: -1.805 local terms energy: -262.896038 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -59.771 flat angles C4'-P-C4' energy: -59.105 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -71.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -891.286352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.286352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.286352 (E_RNA) where: Base-Base interactions energy: -613.104 where: short stacking energy: -252.393 Base-Backbone interact. energy: -0.882 local terms energy: -277.300153 where: bonds (distance) C4'-P energy: -57.463 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -56.508 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -78.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -731.653406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.653406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.653406 (E_RNA) where: Base-Base interactions energy: -479.802 where: short stacking energy: -219.094 Base-Backbone interact. energy: -2.033 local terms energy: -249.818127 where: bonds (distance) C4'-P energy: -50.133 bonds (distance) P-C4' energy: -51.028 flat angles C4'-P-C4' energy: -55.290 flat angles P-C4'-P energy: -41.910 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -677.482165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.482165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.482165 (E_RNA) where: Base-Base interactions energy: -436.945 where: short stacking energy: -216.703 Base-Backbone interact. energy: -0.378 local terms energy: -240.159600 where: bonds (distance) C4'-P energy: -49.110 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -54.601 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -58.227 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: 312 Temperature: 1.150000 Total energy: -627.033259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.033259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.033259 (E_RNA) where: Base-Base interactions energy: -408.001 where: short stacking energy: -190.289 Base-Backbone interact. energy: 1.619 local terms energy: -220.651112 where: bonds (distance) C4'-P energy: -50.893 bonds (distance) P-C4' energy: -51.650 flat angles C4'-P-C4' energy: -51.506 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -38.203 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: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -467.761996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.761996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.761996 (E_RNA) where: Base-Base interactions energy: -262.977 where: short stacking energy: -147.998 Base-Backbone interact. energy: -1.580 local terms energy: -203.204939 where: bonds (distance) C4'-P energy: -48.664 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -417.319564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.319564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.319564 (E_RNA) where: Base-Base interactions energy: -229.364 where: short stacking energy: -121.346 Base-Backbone interact. energy: 0.353 local terms energy: -188.308291 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -57.995 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -18.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -285.954017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.954017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.954017 (E_RNA) where: Base-Base interactions energy: -115.204 where: short stacking energy: -88.809 Base-Backbone interact. energy: 0.773 local terms energy: -171.522758 where: bonds (distance) C4'-P energy: -50.503 bonds (distance) P-C4' energy: -52.810 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: 1.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -265.146159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.146159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.146159 (E_RNA) where: Base-Base interactions energy: -104.754 where: short stacking energy: -74.062 Base-Backbone interact. energy: -0.135 local terms energy: -160.257571 where: bonds (distance) C4'-P energy: -48.433 bonds (distance) P-C4' energy: -57.797 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -2.306 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: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -937.752653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.752653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.752653 (E_RNA) where: Base-Base interactions energy: -649.513 where: short stacking energy: -284.054 Base-Backbone interact. energy: -0.527 local terms energy: -287.712603 where: bonds (distance) C4'-P energy: -54.503 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -62.966 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -87.526 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: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -911.159988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.159988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.159988 (E_RNA) where: Base-Base interactions energy: -616.203 where: short stacking energy: -265.824 Base-Backbone interact. energy: -1.018 local terms energy: -293.938665 where: bonds (distance) C4'-P energy: -54.670 bonds (distance) P-C4' energy: -55.245 flat angles C4'-P-C4' energy: -62.899 flat angles P-C4'-P energy: -39.181 tors. eta vs tors. theta energy: -81.943 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: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -855.929210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.929210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.929210 (E_RNA) where: Base-Base interactions energy: -589.816 where: short stacking energy: -262.245 Base-Backbone interact. energy: -1.651 local terms energy: -264.462537 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -60.390 flat angles P-C4'-P energy: -41.923 tors. eta vs tors. theta energy: -71.258 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: 313 Temperature: 1.050000 Total energy: -754.394639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.394639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.394639 (E_RNA) where: Base-Base interactions energy: -493.931 where: short stacking energy: -191.802 Base-Backbone interact. energy: -2.200 local terms energy: -258.263904 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -57.719 flat angles C4'-P-C4' energy: -61.059 flat angles P-C4'-P energy: -44.344 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -727.806065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.806065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.806065 (E_RNA) where: Base-Base interactions energy: -468.276 where: short stacking energy: -231.696 Base-Backbone interact. energy: -0.627 local terms energy: -258.903026 where: bonds (distance) C4'-P energy: -57.401 bonds (distance) P-C4' energy: -56.114 flat angles C4'-P-C4' energy: -47.970 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -71.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -606.586780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.586780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.586780 (E_RNA) where: Base-Base interactions energy: -394.172 where: short stacking energy: -166.838 Base-Backbone interact. energy: -2.579 local terms energy: -209.836285 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -507.338616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.338616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.338616 (E_RNA) where: Base-Base interactions energy: -311.379 where: short stacking energy: -145.714 Base-Backbone interact. energy: -0.679 local terms energy: -195.281461 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -38.098 flat angles P-C4'-P energy: -41.611 tors. eta vs tors. theta energy: -28.305 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: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -405.596422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.596422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.596422 (E_RNA) where: Base-Base interactions energy: -225.701 where: short stacking energy: -135.645 Base-Backbone interact. energy: -0.627 local terms energy: -179.268542 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -21.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -264.373940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.373940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.373940 (E_RNA) where: Base-Base interactions energy: -109.902 where: short stacking energy: -92.643 Base-Backbone interact. energy: 1.123 local terms energy: -155.594582 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -46.637 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: 6.512 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: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -238.332281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.332281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.332281 (E_RNA) where: Base-Base interactions energy: -84.724 where: short stacking energy: -76.893 Base-Backbone interact. energy: 1.298 local terms energy: -154.906383 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -38.579 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: 6.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -926.413041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.413041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.413041 (E_RNA) where: Base-Base interactions energy: -631.373 where: short stacking energy: -263.068 Base-Backbone interact. energy: -2.065 local terms energy: -292.975037 where: bonds (distance) C4'-P energy: -53.621 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -62.913 flat angles P-C4'-P energy: -46.164 tors. eta vs tors. theta energy: -81.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -925.004696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.004696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.004696 (E_RNA) where: Base-Base interactions energy: -625.324 where: short stacking energy: -256.890 Base-Backbone interact. energy: -0.816 local terms energy: -298.864992 where: bonds (distance) C4'-P energy: -61.724 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -70.043 flat angles P-C4'-P energy: -44.641 tors. eta vs tors. theta energy: -74.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -845.468872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.468872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.468872 (E_RNA) where: Base-Base interactions energy: -560.323 where: short stacking energy: -250.109 Base-Backbone interact. energy: -0.693 local terms energy: -284.452974 where: bonds (distance) C4'-P energy: -53.396 bonds (distance) P-C4' energy: -61.516 flat angles C4'-P-C4' energy: -58.514 flat angles P-C4'-P energy: -40.273 tors. eta vs tors. theta energy: -70.753 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: 314 Temperature: 1.050000 Total energy: -755.133100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.133100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.133100 (E_RNA) where: Base-Base interactions energy: -521.163 where: short stacking energy: -213.957 Base-Backbone interact. energy: -0.805 local terms energy: -233.164872 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -55.506 flat angles P-C4'-P energy: -37.862 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -738.292034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.292034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.292034 (E_RNA) where: Base-Base interactions energy: -464.877 where: short stacking energy: -228.151 Base-Backbone interact. energy: 0.446 local terms energy: -273.860459 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -57.405 flat angles C4'-P-C4' energy: -62.133 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -70.904 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: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -599.419707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.419707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.419707 (E_RNA) where: Base-Base interactions energy: -395.848 where: short stacking energy: -195.284 Base-Backbone interact. energy: -1.326 local terms energy: -202.246568 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -45.788 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -510.852399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.852399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.852399 (E_RNA) where: Base-Base interactions energy: -304.856 where: short stacking energy: -178.606 Base-Backbone interact. energy: -0.358 local terms energy: -205.638511 where: bonds (distance) C4'-P energy: -47.958 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -50.989 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -401.930122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.930122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.930122 (E_RNA) where: Base-Base interactions energy: -221.867 where: short stacking energy: -119.892 Base-Backbone interact. energy: -0.710 local terms energy: -179.352636 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -15.797 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: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -246.546530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.546530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.546530 (E_RNA) where: Base-Base interactions energy: -97.967 where: short stacking energy: -72.875 Base-Backbone interact. energy: -0.177 local terms energy: -148.402869 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: 5.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -222.294428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.294428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.294428 (E_RNA) where: Base-Base interactions energy: -65.334 where: short stacking energy: -56.764 Base-Backbone interact. energy: -1.239 local terms energy: -155.720888 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -51.542 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: 11.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -953.936504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.936504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.936504 (E_RNA) where: Base-Base interactions energy: -657.843 where: short stacking energy: -282.481 Base-Backbone interact. energy: -2.842 local terms energy: -293.251502 where: bonds (distance) C4'-P energy: -50.962 bonds (distance) P-C4' energy: -56.054 flat angles C4'-P-C4' energy: -62.489 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -85.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -901.614193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.614193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.614193 (E_RNA) where: Base-Base interactions energy: -620.406 where: short stacking energy: -250.218 Base-Backbone interact. energy: -1.149 local terms energy: -280.059459 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -60.574 flat angles P-C4'-P energy: -46.327 tors. eta vs tors. theta energy: -85.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -830.132756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.132756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.132756 (E_RNA) where: Base-Base interactions energy: -564.791 where: short stacking energy: -245.112 Base-Backbone interact. energy: -1.709 local terms energy: -263.632919 where: bonds (distance) C4'-P energy: -51.942 bonds (distance) P-C4' energy: -50.763 flat angles C4'-P-C4' energy: -55.258 flat angles P-C4'-P energy: -40.864 tors. eta vs tors. theta energy: -64.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -741.078674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.078674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.078674 (E_RNA) where: Base-Base interactions energy: -493.880 where: short stacking energy: -201.906 Base-Backbone interact. energy: 0.080 local terms energy: -247.278582 where: bonds (distance) C4'-P energy: -56.480 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -59.126 flat angles P-C4'-P energy: -40.713 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -714.395079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.395079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.395079 (E_RNA) where: Base-Base interactions energy: -452.202 where: short stacking energy: -234.788 Base-Backbone interact. energy: -2.183 local terms energy: -260.010294 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -55.317 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -72.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -576.934198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.934198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.934198 (E_RNA) where: Base-Base interactions energy: -367.125 where: short stacking energy: -178.615 Base-Backbone interact. energy: -0.655 local terms energy: -209.154623 where: bonds (distance) C4'-P energy: -48.551 bonds (distance) P-C4' energy: -54.728 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -28.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -509.328435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.328435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.328435 (E_RNA) where: Base-Base interactions energy: -307.118 where: short stacking energy: -160.469 Base-Backbone interact. energy: 1.758 local terms energy: -203.968514 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -30.332 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: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -404.413012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.413012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.413012 (E_RNA) where: Base-Base interactions energy: -218.551 where: short stacking energy: -127.180 Base-Backbone interact. energy: -1.108 local terms energy: -184.753226 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -56.657 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -14.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -253.401382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.401382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.401382 (E_RNA) where: Base-Base interactions energy: -90.098 where: short stacking energy: -77.721 Base-Backbone interact. energy: -2.714 local terms energy: -160.589700 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -49.293 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: 4.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -243.410635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.410635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.410635 (E_RNA) where: Base-Base interactions energy: -96.555 where: short stacking energy: -76.547 Base-Backbone interact. energy: -1.559 local terms energy: -145.297184 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: 7.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -948.106601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.106601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.106601 (E_RNA) where: Base-Base interactions energy: -654.041 where: short stacking energy: -287.703 Base-Backbone interact. energy: -0.061 local terms energy: -294.005080 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -57.982 flat angles C4'-P-C4' energy: -63.390 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -81.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -928.785797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.785797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.785797 (E_RNA) where: Base-Base interactions energy: -626.741 where: short stacking energy: -271.306 Base-Backbone interact. energy: -0.912 local terms energy: -301.132639 where: bonds (distance) C4'-P energy: -54.137 bonds (distance) P-C4' energy: -56.382 flat angles C4'-P-C4' energy: -59.700 flat angles P-C4'-P energy: -42.704 tors. eta vs tors. theta energy: -88.210 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: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -826.635441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.635441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.635441 (E_RNA) where: Base-Base interactions energy: -556.203 where: short stacking energy: -237.688 Base-Backbone interact. energy: -0.212 local terms energy: -270.220353 where: bonds (distance) C4'-P energy: -54.124 bonds (distance) P-C4' energy: -55.137 flat angles C4'-P-C4' energy: -63.065 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -65.951 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: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -750.746603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.746603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.746603 (E_RNA) where: Base-Base interactions energy: -504.790 where: short stacking energy: -231.577 Base-Backbone interact. energy: -0.704 local terms energy: -245.252226 where: bonds (distance) C4'-P energy: -54.721 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -59.251 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -59.763 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: 316 Temperature: 1.100000 Total energy: -707.176638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.176638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.176638 (E_RNA) where: Base-Base interactions energy: -465.509 where: short stacking energy: -225.983 Base-Backbone interact. energy: -0.658 local terms energy: -241.009654 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -52.154 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -63.408 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: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -613.126974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.126974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.126974 (E_RNA) where: Base-Base interactions energy: -397.472 where: short stacking energy: -182.413 Base-Backbone interact. energy: -1.374 local terms energy: -214.281276 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -502.943144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.943144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.943144 (E_RNA) where: Base-Base interactions energy: -283.518 where: short stacking energy: -156.223 Base-Backbone interact. energy: -1.441 local terms energy: -217.983762 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -53.000 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -398.171432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.171432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.171432 (E_RNA) where: Base-Base interactions energy: -220.364 where: short stacking energy: -124.918 Base-Backbone interact. energy: 1.053 local terms energy: -178.860217 where: bonds (distance) C4'-P energy: -51.866 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -20.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -260.980354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.980354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.980354 (E_RNA) where: Base-Base interactions energy: -99.788 where: short stacking energy: -90.050 Base-Backbone interact. energy: -1.364 local terms energy: -159.828353 where: bonds (distance) C4'-P energy: -53.265 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -4.354 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: 316 Temperature: 1.350000 Total energy: -241.968121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.968121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.968121 (E_RNA) where: Base-Base interactions energy: -104.105 where: short stacking energy: -84.661 Base-Backbone interact. energy: 0.576 local terms energy: -138.438608 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: 1.505 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: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -930.727430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.727430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.727430 (E_RNA) where: Base-Base interactions energy: -632.907 where: short stacking energy: -261.034 Base-Backbone interact. energy: -0.006 local terms energy: -297.814432 where: bonds (distance) C4'-P energy: -54.144 bonds (distance) P-C4' energy: -57.371 flat angles C4'-P-C4' energy: -63.543 flat angles P-C4'-P energy: -43.823 tors. eta vs tors. theta energy: -78.932 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: 317 Temperature: 0.950000 Total energy: -927.883068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.883068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.883068 (E_RNA) where: Base-Base interactions energy: -652.142 where: short stacking energy: -275.363 Base-Backbone interact. energy: 0.346 local terms energy: -276.087469 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -60.659 flat angles P-C4'-P energy: -42.763 tors. eta vs tors. theta energy: -81.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -842.744938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.744938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.744938 (E_RNA) where: Base-Base interactions energy: -593.726 where: short stacking energy: -262.841 Base-Backbone interact. energy: -0.891 local terms energy: -248.128015 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -71.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -743.137253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.137253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.137253 (E_RNA) where: Base-Base interactions energy: -510.239 where: short stacking energy: -216.524 Base-Backbone interact. energy: 0.212 local terms energy: -233.109734 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -52.247 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -54.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -717.954331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.954331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.954331 (E_RNA) where: Base-Base interactions energy: -459.004 where: short stacking energy: -210.455 Base-Backbone interact. energy: -1.273 local terms energy: -257.676807 where: bonds (distance) C4'-P energy: -57.197 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -59.731 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -57.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -610.232820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.232820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.232820 (E_RNA) where: Base-Base interactions energy: -385.544 where: short stacking energy: -176.820 Base-Backbone interact. energy: -1.250 local terms energy: -223.438640 where: bonds (distance) C4'-P energy: -53.597 bonds (distance) P-C4' energy: -53.579 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -513.398583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.398583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.398583 (E_RNA) where: Base-Base interactions energy: -311.307 where: short stacking energy: -156.418 Base-Backbone interact. energy: -0.931 local terms energy: -201.160937 where: bonds (distance) C4'-P energy: -50.912 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -29.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -435.438002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.438002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.438002 (E_RNA) where: Base-Base interactions energy: -263.336 where: short stacking energy: -131.487 Base-Backbone interact. energy: 0.278 local terms energy: -172.380795 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -22.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -258.636990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.636990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.636990 (E_RNA) where: Base-Base interactions energy: -91.520 where: short stacking energy: -70.172 Base-Backbone interact. energy: 2.149 local terms energy: -169.266337 where: bonds (distance) C4'-P energy: -52.214 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -4.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -227.133604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.133604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.133604 (E_RNA) where: Base-Base interactions energy: -88.706 where: short stacking energy: -75.487 Base-Backbone interact. energy: -0.891 local terms energy: -137.535832 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: 13.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -945.773470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.773470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.773470 (E_RNA) where: Base-Base interactions energy: -645.096 where: short stacking energy: -270.773 Base-Backbone interact. energy: -1.688 local terms energy: -298.988764 where: bonds (distance) C4'-P energy: -54.618 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -46.282 tors. eta vs tors. theta energy: -89.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -905.701052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.701052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.701052 (E_RNA) where: Base-Base interactions energy: -625.365 where: short stacking energy: -258.998 Base-Backbone interact. energy: -0.655 local terms energy: -279.680416 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -55.447 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -43.026 tors. eta vs tors. theta energy: -81.144 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: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -854.366366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.366366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.366366 (E_RNA) where: Base-Base interactions energy: -575.968 where: short stacking energy: -253.874 Base-Backbone interact. energy: -0.661 local terms energy: -277.737111 where: bonds (distance) C4'-P energy: -54.002 bonds (distance) P-C4' energy: -59.503 flat angles C4'-P-C4' energy: -58.943 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -68.859 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: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -749.776105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.776105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.776105 (E_RNA) where: Base-Base interactions energy: -519.682 where: short stacking energy: -220.435 Base-Backbone interact. energy: -1.146 local terms energy: -228.948440 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -59.152 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: 318 Temperature: 1.100000 Total energy: -725.700474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.700474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.700474 (E_RNA) where: Base-Base interactions energy: -463.477 where: short stacking energy: -215.932 Base-Backbone interact. energy: -1.282 local terms energy: -260.941917 where: bonds (distance) C4'-P energy: -54.673 bonds (distance) P-C4' energy: -56.950 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -65.482 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: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -633.612439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.612439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.612439 (E_RNA) where: Base-Base interactions energy: -385.599 where: short stacking energy: -195.920 Base-Backbone interact. energy: -0.191 local terms energy: -247.822591 where: bonds (distance) C4'-P energy: -52.881 bonds (distance) P-C4' energy: -57.541 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -53.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -530.426835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.426835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.426835 (E_RNA) where: Base-Base interactions energy: -312.430 where: short stacking energy: -151.295 Base-Backbone interact. energy: -0.668 local terms energy: -217.329645 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -50.425 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -422.418044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.418044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.418044 (E_RNA) where: Base-Base interactions energy: -240.814 where: short stacking energy: -124.412 Base-Backbone interact. energy: 1.204 local terms energy: -182.807415 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -47.719 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -18.199 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: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -257.038647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.038647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.038647 (E_RNA) where: Base-Base interactions energy: -95.149 where: short stacking energy: -64.844 Base-Backbone interact. energy: 2.753 local terms energy: -164.642983 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -3.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -229.146762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.146762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.146762 (E_RNA) where: Base-Base interactions energy: -72.792 where: short stacking energy: -68.747 Base-Backbone interact. energy: -0.075 local terms energy: -156.279679 where: bonds (distance) C4'-P energy: -54.240 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: 14.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -954.768238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.768238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.768238 (E_RNA) where: Base-Base interactions energy: -663.598 where: short stacking energy: -268.897 Base-Backbone interact. energy: -1.795 local terms energy: -289.375052 where: bonds (distance) C4'-P energy: -54.714 bonds (distance) P-C4' energy: -54.828 flat angles C4'-P-C4' energy: -64.990 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -84.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -899.181140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.181140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.181140 (E_RNA) where: Base-Base interactions energy: -606.973 where: short stacking energy: -262.008 Base-Backbone interact. energy: -0.382 local terms energy: -291.826703 where: bonds (distance) C4'-P energy: -59.489 bonds (distance) P-C4' energy: -51.657 flat angles C4'-P-C4' energy: -61.408 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -79.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -861.893544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.893544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.893544 (E_RNA) where: Base-Base interactions energy: -574.821 where: short stacking energy: -257.413 Base-Backbone interact. energy: -0.496 local terms energy: -286.576422 where: bonds (distance) C4'-P energy: -54.140 bonds (distance) P-C4' energy: -59.562 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -41.810 tors. eta vs tors. theta energy: -74.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -780.081478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.081478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.081478 (E_RNA) where: Base-Base interactions energy: -521.016 where: short stacking energy: -214.192 Base-Backbone interact. energy: -0.742 local terms energy: -258.323645 where: bonds (distance) C4'-P energy: -53.145 bonds (distance) P-C4' energy: -54.625 flat angles C4'-P-C4' energy: -57.020 flat angles P-C4'-P energy: -43.119 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -731.165321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.165321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.165321 (E_RNA) where: Base-Base interactions energy: -484.031 where: short stacking energy: -214.959 Base-Backbone interact. energy: -0.720 local terms energy: -246.414493 where: bonds (distance) C4'-P energy: -51.467 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -61.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -642.322492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.322492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.322492 (E_RNA) where: Base-Base interactions energy: -425.157 where: short stacking energy: -177.185 Base-Backbone interact. energy: 0.909 local terms energy: -218.074913 where: bonds (distance) C4'-P energy: -55.202 bonds (distance) P-C4' energy: -55.172 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -525.552692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.552692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.552692 (E_RNA) where: Base-Base interactions energy: -314.177 where: short stacking energy: -172.900 Base-Backbone interact. energy: -1.033 local terms energy: -210.342086 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -55.474 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -429.565032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.565032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.565032 (E_RNA) where: Base-Base interactions energy: -236.719 where: short stacking energy: -141.666 Base-Backbone interact. energy: -0.016 local terms energy: -192.830400 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -25.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -258.791665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.791665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.791665 (E_RNA) where: Base-Base interactions energy: -100.110 where: short stacking energy: -92.414 Base-Backbone interact. energy: 3.406 local terms energy: -162.087845 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -53.159 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: 5.336 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: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -245.145864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.145864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.145864 (E_RNA) where: Base-Base interactions energy: -93.236 where: short stacking energy: -67.023 Base-Backbone interact. energy: -0.887 local terms energy: -151.022354 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -52.414 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: 6.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -942.810875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.810875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.810875 (E_RNA) where: Base-Base interactions energy: -642.733 where: short stacking energy: -269.930 Base-Backbone interact. energy: -2.045 local terms energy: -298.033091 where: bonds (distance) C4'-P energy: -54.289 bonds (distance) P-C4' energy: -59.562 flat angles C4'-P-C4' energy: -62.733 flat angles P-C4'-P energy: -40.177 tors. eta vs tors. theta energy: -81.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -917.277858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.277858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.277858 (E_RNA) where: Base-Base interactions energy: -632.725 where: short stacking energy: -284.293 Base-Backbone interact. energy: -0.450 local terms energy: -284.103065 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -65.675 flat angles P-C4'-P energy: -44.395 tors. eta vs tors. theta energy: -79.478 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: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -840.890506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.890506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.890506 (E_RNA) where: Base-Base interactions energy: -588.939 where: short stacking energy: -261.429 Base-Backbone interact. energy: -1.873 local terms energy: -250.078292 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -75.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -759.754236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.754236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.754236 (E_RNA) where: Base-Base interactions energy: -504.321 where: short stacking energy: -205.850 Base-Backbone interact. energy: -2.947 local terms energy: -252.485555 where: bonds (distance) C4'-P energy: -54.621 bonds (distance) P-C4' energy: -53.974 flat angles C4'-P-C4' energy: -54.736 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -729.604235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.604235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.604235 (E_RNA) where: Base-Base interactions energy: -463.721 where: short stacking energy: -224.742 Base-Backbone interact. energy: 0.404 local terms energy: -266.287146 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -54.838 flat angles C4'-P-C4' energy: -58.729 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -64.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -620.496276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.496276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.496276 (E_RNA) where: Base-Base interactions energy: -403.709 where: short stacking energy: -173.866 Base-Backbone interact. energy: -0.858 local terms energy: -215.928847 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -54.619 flat angles C4'-P-C4' energy: -58.440 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -535.086498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.086498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.086498 (E_RNA) where: Base-Base interactions energy: -312.253 where: short stacking energy: -173.122 Base-Backbone interact. energy: 0.334 local terms energy: -223.167705 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -56.926 flat angles C4'-P-C4' energy: -56.493 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -37.302 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: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -421.006321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.006321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.006321 (E_RNA) where: Base-Base interactions energy: -229.736 where: short stacking energy: -119.662 Base-Backbone interact. energy: -1.693 local terms energy: -189.577360 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -57.294 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -18.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -266.871380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.871380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.871380 (E_RNA) where: Base-Base interactions energy: -111.621 where: short stacking energy: -87.050 Base-Backbone interact. energy: -0.738 local terms energy: -154.512128 where: bonds (distance) C4'-P energy: -51.929 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: 4.780 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: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -236.161090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.161090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.161090 (E_RNA) where: Base-Base interactions energy: -77.518 where: short stacking energy: -61.453 Base-Backbone interact. energy: -1.168 local terms energy: -157.475189 where: bonds (distance) C4'-P energy: -54.709 bonds (distance) P-C4' energy: -53.613 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: 0.687 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: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -936.391289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.391289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.391289 (E_RNA) where: Base-Base interactions energy: -638.059 where: short stacking energy: -276.763 Base-Backbone interact. energy: -1.614 local terms energy: -296.718051 where: bonds (distance) C4'-P energy: -58.915 bonds (distance) P-C4' energy: -57.956 flat angles C4'-P-C4' energy: -64.200 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -78.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -910.741086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.741086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.741086 (E_RNA) where: Base-Base interactions energy: -626.628 where: short stacking energy: -264.107 Base-Backbone interact. energy: -0.737 local terms energy: -283.376097 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -57.759 flat angles C4'-P-C4' energy: -62.808 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -74.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -868.273635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.273635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.273635 (E_RNA) where: Base-Base interactions energy: -592.944 where: short stacking energy: -262.662 Base-Backbone interact. energy: -1.146 local terms energy: -274.184189 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -60.609 flat angles C4'-P-C4' energy: -54.685 flat angles P-C4'-P energy: -37.953 tors. eta vs tors. theta energy: -74.795 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: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -765.405862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.405862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.405862 (E_RNA) where: Base-Base interactions energy: -516.300 where: short stacking energy: -213.062 Base-Backbone interact. energy: -1.814 local terms energy: -247.291789 where: bonds (distance) C4'-P energy: -53.814 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -41.968 tors. eta vs tors. theta energy: -58.202 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: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -725.702019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.702019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.702019 (E_RNA) where: Base-Base interactions energy: -466.750 where: short stacking energy: -226.116 Base-Backbone interact. energy: -0.339 local terms energy: -258.612394 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -59.615 flat angles P-C4'-P energy: -37.167 tors. eta vs tors. theta energy: -72.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -626.717347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.717347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.717347 (E_RNA) where: Base-Base interactions energy: -398.773 where: short stacking energy: -176.766 Base-Backbone interact. energy: 1.642 local terms energy: -229.586010 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -52.246 flat angles C4'-P-C4' energy: -52.527 flat angles P-C4'-P energy: -31.372 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: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -497.183078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.183078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.183078 (E_RNA) where: Base-Base interactions energy: -295.928 where: short stacking energy: -143.911 Base-Backbone interact. energy: -3.468 local terms energy: -197.786516 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -44.913 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -27.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -412.948877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.948877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.948877 (E_RNA) where: Base-Base interactions energy: -216.781 where: short stacking energy: -133.788 Base-Backbone interact. energy: -0.760 local terms energy: -195.407556 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -53.020 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -14.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -260.601635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.601635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.601635 (E_RNA) where: Base-Base interactions energy: -95.963 where: short stacking energy: -48.392 Base-Backbone interact. energy: 3.735 local terms energy: -168.373655 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: 7.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -238.307252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.307252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.307252 (E_RNA) where: Base-Base interactions energy: -96.135 where: short stacking energy: -75.802 Base-Backbone interact. energy: -1.747 local terms energy: -140.424433 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: 9.734 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: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -959.167301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.167301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.167301 (E_RNA) where: Base-Base interactions energy: -664.377 where: short stacking energy: -287.451 Base-Backbone interact. energy: -2.621 local terms energy: -292.169526 where: bonds (distance) C4'-P energy: -53.589 bonds (distance) P-C4' energy: -50.147 flat angles C4'-P-C4' energy: -66.828 flat angles P-C4'-P energy: -44.144 tors. eta vs tors. theta energy: -77.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -919.184087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.184087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.184087 (E_RNA) where: Base-Base interactions energy: -632.877 where: short stacking energy: -269.181 Base-Backbone interact. energy: 0.222 local terms energy: -286.528607 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -50.530 flat angles C4'-P-C4' energy: -66.271 flat angles P-C4'-P energy: -46.849 tors. eta vs tors. theta energy: -78.181 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: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -880.796581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.796581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.796581 (E_RNA) where: Base-Base interactions energy: -592.412 where: short stacking energy: -254.645 Base-Backbone interact. energy: -1.149 local terms energy: -287.235711 where: bonds (distance) C4'-P energy: -58.238 bonds (distance) P-C4' energy: -53.684 flat angles C4'-P-C4' energy: -59.713 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -76.369 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: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -790.370536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.370536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.370536 (E_RNA) where: Base-Base interactions energy: -538.197 where: short stacking energy: -228.721 Base-Backbone interact. energy: -1.259 local terms energy: -250.914452 where: bonds (distance) C4'-P energy: -52.363 bonds (distance) P-C4' energy: -48.426 flat angles C4'-P-C4' energy: -53.993 flat angles P-C4'-P energy: -39.775 tors. eta vs tors. theta energy: -56.358 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: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -727.272321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.272321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.272321 (E_RNA) where: Base-Base interactions energy: -463.282 where: short stacking energy: -237.607 Base-Backbone interact. energy: -1.206 local terms energy: -262.784633 where: bonds (distance) C4'-P energy: -52.046 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -58.100 flat angles P-C4'-P energy: -39.044 tors. eta vs tors. theta energy: -70.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -645.482426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.482426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.482426 (E_RNA) where: Base-Base interactions energy: -439.733 where: short stacking energy: -190.399 Base-Backbone interact. energy: -1.327 local terms energy: -204.422853 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -573.905783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.905783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.905783 (E_RNA) where: Base-Base interactions energy: -357.762 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.512 local terms energy: -215.631742 where: bonds (distance) C4'-P energy: -49.031 bonds (distance) P-C4' energy: -59.217 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -29.338 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: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -439.108827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.108827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.108827 (E_RNA) where: Base-Base interactions energy: -240.077 where: short stacking energy: -123.460 Base-Backbone interact. energy: -0.771 local terms energy: -198.261176 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -59.345 flat angles C4'-P-C4' energy: -52.603 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -13.132 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: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -349.220906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.220906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.220906 (E_RNA) where: Base-Base interactions energy: -172.601 where: short stacking energy: -81.321 Base-Backbone interact. energy: 0.657 local terms energy: -177.276849 where: bonds (distance) C4'-P energy: -50.881 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -14.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -248.606643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.606643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.606643 (E_RNA) where: Base-Base interactions energy: -96.795 where: short stacking energy: -88.187 Base-Backbone interact. energy: 0.889 local terms energy: -152.700931 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -55.020 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -0.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -947.015041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.015041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.015041 (E_RNA) where: Base-Base interactions energy: -652.318 where: short stacking energy: -264.174 Base-Backbone interact. energy: 0.096 local terms energy: -294.793034 where: bonds (distance) C4'-P energy: -55.061 bonds (distance) P-C4' energy: -51.113 flat angles C4'-P-C4' energy: -64.087 flat angles P-C4'-P energy: -43.353 tors. eta vs tors. theta energy: -81.179 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: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -901.569543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.569543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.569543 (E_RNA) where: Base-Base interactions energy: -607.463 where: short stacking energy: -262.558 Base-Backbone interact. energy: -2.113 local terms energy: -291.993276 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -57.880 flat angles C4'-P-C4' energy: -68.975 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -82.486 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: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -883.269638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.269638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.269638 (E_RNA) where: Base-Base interactions energy: -616.124 where: short stacking energy: -261.225 Base-Backbone interact. energy: -0.534 local terms energy: -266.611902 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -52.027 flat angles C4'-P-C4' energy: -55.778 flat angles P-C4'-P energy: -39.737 tors. eta vs tors. theta energy: -72.897 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: 323 Temperature: 1.050000 Total energy: -754.642076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.642076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.642076 (E_RNA) where: Base-Base interactions energy: -532.229 where: short stacking energy: -205.420 Base-Backbone interact. energy: 1.545 local terms energy: -223.958182 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -54.582 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -735.715894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.715894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.715894 (E_RNA) where: Base-Base interactions energy: -478.053 where: short stacking energy: -225.299 Base-Backbone interact. energy: -1.721 local terms energy: -255.941833 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -52.741 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -66.352 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: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -632.776705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.776705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.776705 (E_RNA) where: Base-Base interactions energy: -415.617 where: short stacking energy: -178.609 Base-Backbone interact. energy: -1.304 local terms energy: -215.855485 where: bonds (distance) C4'-P energy: -54.499 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -39.821 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -594.230220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.230220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.230220 (E_RNA) where: Base-Base interactions energy: -375.210 where: short stacking energy: -192.199 Base-Backbone interact. energy: -0.830 local terms energy: -218.190159 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -58.446 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -33.888 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: 323 Temperature: 1.250000 Total energy: -370.915598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.915598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.915598 (E_RNA) where: Base-Base interactions energy: -189.926 where: short stacking energy: -108.201 Base-Backbone interact. energy: -2.809 local terms energy: -178.180494 where: bonds (distance) C4'-P energy: -55.318 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -19.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -433.729305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.729305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.729305 (E_RNA) where: Base-Base interactions energy: -254.085 where: short stacking energy: -129.201 Base-Backbone interact. energy: 1.428 local terms energy: -181.071710 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -55.761 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -13.512 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: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -268.377134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.377134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.377134 (E_RNA) where: Base-Base interactions energy: -105.128 where: short stacking energy: -73.025 Base-Backbone interact. energy: -0.866 local terms energy: -162.382986 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -46.234 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -0.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -944.702176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.702176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.702176 (E_RNA) where: Base-Base interactions energy: -642.658 where: short stacking energy: -265.850 Base-Backbone interact. energy: -0.020 local terms energy: -302.024092 where: bonds (distance) C4'-P energy: -58.949 bonds (distance) P-C4' energy: -58.337 flat angles C4'-P-C4' energy: -56.290 flat angles P-C4'-P energy: -47.893 tors. eta vs tors. theta energy: -80.555 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: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -886.125969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.125969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.125969 (E_RNA) where: Base-Base interactions energy: -600.455 where: short stacking energy: -272.750 Base-Backbone interact. energy: 2.216 local terms energy: -287.886867 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -65.523 flat angles C4'-P-C4' energy: -61.052 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -76.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -869.259425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.259425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.259425 (E_RNA) where: Base-Base interactions energy: -590.213 where: short stacking energy: -259.664 Base-Backbone interact. energy: -0.606 local terms energy: -278.440956 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -56.158 flat angles C4'-P-C4' energy: -64.654 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -73.342 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: 324 Temperature: 1.050000 Total energy: -753.803545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.803545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.803545 (E_RNA) where: Base-Base interactions energy: -507.927 where: short stacking energy: -220.190 Base-Backbone interact. energy: -1.566 local terms energy: -244.310601 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -54.110 flat angles C4'-P-C4' energy: -63.924 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -50.567 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: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -725.517928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.517928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.517928 (E_RNA) where: Base-Base interactions energy: -486.484 where: short stacking energy: -234.236 Base-Backbone interact. energy: 3.343 local terms energy: -242.376307 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -55.444 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -68.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -649.681892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.681892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.681892 (E_RNA) where: Base-Base interactions energy: -419.768 where: short stacking energy: -183.732 Base-Backbone interact. energy: -0.097 local terms energy: -229.816853 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -54.743 flat angles C4'-P-C4' energy: -53.016 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -44.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -552.031884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.031884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.031884 (E_RNA) where: Base-Base interactions energy: -315.759 where: short stacking energy: -164.398 Base-Backbone interact. energy: 0.390 local terms energy: -236.663526 where: bonds (distance) C4'-P energy: -48.886 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -58.620 flat angles P-C4'-P energy: -38.122 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: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -357.917141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.917141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.917141 (E_RNA) where: Base-Base interactions energy: -183.346 where: short stacking energy: -115.181 Base-Backbone interact. energy: -0.864 local terms energy: -173.706729 where: bonds (distance) C4'-P energy: -54.309 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -11.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -406.008560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.008560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.008560 (E_RNA) where: Base-Base interactions energy: -208.506 where: short stacking energy: -114.667 Base-Backbone interact. energy: 0.690 local terms energy: -198.192872 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -60.928 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -19.859 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: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -230.071826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.071826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.071826 (E_RNA) where: Base-Base interactions energy: -74.935 where: short stacking energy: -64.321 Base-Backbone interact. energy: -0.785 local terms energy: -154.351825 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: 5.493 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: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -950.121079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.121079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.121079 (E_RNA) where: Base-Base interactions energy: -659.273 where: short stacking energy: -279.199 Base-Backbone interact. energy: -0.688 local terms energy: -290.160415 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -59.748 flat angles P-C4'-P energy: -41.588 tors. eta vs tors. theta energy: -93.525 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: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -914.413995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.413995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.413995 (E_RNA) where: Base-Base interactions energy: -624.052 where: short stacking energy: -264.748 Base-Backbone interact. energy: -1.360 local terms energy: -289.002145 where: bonds (distance) C4'-P energy: -51.545 bonds (distance) P-C4' energy: -52.131 flat angles C4'-P-C4' energy: -66.615 flat angles P-C4'-P energy: -38.236 tors. eta vs tors. theta energy: -80.476 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: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -873.606291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.606291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.606291 (E_RNA) where: Base-Base interactions energy: -581.860 where: short stacking energy: -245.476 Base-Backbone interact. energy: -1.214 local terms energy: -290.532624 where: bonds (distance) C4'-P energy: -56.986 bonds (distance) P-C4' energy: -58.632 flat angles C4'-P-C4' energy: -60.520 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -76.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -757.499033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.499033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.499033 (E_RNA) where: Base-Base interactions energy: -499.679 where: short stacking energy: -201.869 Base-Backbone interact. energy: -3.543 local terms energy: -254.277933 where: bonds (distance) C4'-P energy: -51.953 bonds (distance) P-C4' energy: -59.379 flat angles C4'-P-C4' energy: -56.643 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -56.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -784.650884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.650884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.650884 (E_RNA) where: Base-Base interactions energy: -518.647 where: short stacking energy: -236.939 Base-Backbone interact. energy: -1.679 local terms energy: -264.325612 where: bonds (distance) C4'-P energy: -53.017 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -61.552 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -68.499 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: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -655.680723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.680723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.680723 (E_RNA) where: Base-Base interactions energy: -411.773 where: short stacking energy: -198.988 Base-Backbone interact. energy: 2.017 local terms energy: -245.924659 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -52.046 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -52.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -531.240519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.240519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.240519 (E_RNA) where: Base-Base interactions energy: -335.557 where: short stacking energy: -158.472 Base-Backbone interact. energy: 0.188 local terms energy: -195.871078 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -38.745 tors. eta vs tors. theta energy: -25.599 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: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -441.037315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.037315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.037315 (E_RNA) where: Base-Base interactions energy: -255.113 where: short stacking energy: -139.987 Base-Backbone interact. energy: -0.675 local terms energy: -185.248869 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -51.161 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -15.772 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: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -349.456708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.456708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.456708 (E_RNA) where: Base-Base interactions energy: -176.917 where: short stacking energy: -100.442 Base-Backbone interact. energy: -0.325 local terms energy: -172.213989 where: bonds (distance) C4'-P energy: -34.830 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -38.359 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -11.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -233.947616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.947616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.947616 (E_RNA) where: Base-Base interactions energy: -82.572 where: short stacking energy: -65.549 Base-Backbone interact. energy: -1.927 local terms energy: -149.449132 where: bonds (distance) C4'-P energy: -47.122 bonds (distance) P-C4' energy: -53.303 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: 12.324 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: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -939.406724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.406724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.406724 (E_RNA) where: Base-Base interactions energy: -637.149 where: short stacking energy: -272.611 Base-Backbone interact. energy: -0.438 local terms energy: -301.819003 where: bonds (distance) C4'-P energy: -54.674 bonds (distance) P-C4' energy: -58.897 flat angles C4'-P-C4' energy: -62.847 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -87.308 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: 326 Temperature: 0.950000 Total energy: -901.730209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.730209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.730209 (E_RNA) where: Base-Base interactions energy: -633.782 where: short stacking energy: -274.308 Base-Backbone interact. energy: -1.597 local terms energy: -266.350679 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -57.974 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -76.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -894.455189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.455189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.455189 (E_RNA) where: Base-Base interactions energy: -612.476 where: short stacking energy: -268.924 Base-Backbone interact. energy: -0.946 local terms energy: -281.033836 where: bonds (distance) C4'-P energy: -52.036 bonds (distance) P-C4' energy: -57.382 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -82.959 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: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -779.691851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.691851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.691851 (E_RNA) where: Base-Base interactions energy: -530.165 where: short stacking energy: -232.388 Base-Backbone interact. energy: 0.329 local terms energy: -249.854907 where: bonds (distance) C4'-P energy: -49.088 bonds (distance) P-C4' energy: -52.740 flat angles C4'-P-C4' energy: -57.761 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -53.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -753.051346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.051346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.051346 (E_RNA) where: Base-Base interactions energy: -481.597 where: short stacking energy: -244.184 Base-Backbone interact. energy: 4.082 local terms energy: -275.536303 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -57.140 flat angles P-C4'-P energy: -43.935 tors. eta vs tors. theta energy: -73.483 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: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -610.969876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.969876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.969876 (E_RNA) where: Base-Base interactions energy: -397.379 where: short stacking energy: -178.258 Base-Backbone interact. energy: -1.549 local terms energy: -212.042493 where: bonds (distance) C4'-P energy: -49.275 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -43.798 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: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -532.161824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.161824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.161824 (E_RNA) where: Base-Base interactions energy: -327.541 where: short stacking energy: -162.331 Base-Backbone interact. energy: -1.875 local terms energy: -202.746208 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -32.399 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: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -389.735923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.735923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.735923 (E_RNA) where: Base-Base interactions energy: -219.519 where: short stacking energy: -100.856 Base-Backbone interact. energy: -2.921 local terms energy: -167.295219 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -0.536 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: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -350.352810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.352810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.352810 (E_RNA) where: Base-Base interactions energy: -176.846 where: short stacking energy: -108.496 Base-Backbone interact. energy: 0.303 local terms energy: -173.809413 where: bonds (distance) C4'-P energy: -57.367 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -14.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -239.913506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.913506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.913506 (E_RNA) where: Base-Base interactions energy: -100.444 where: short stacking energy: -80.823 Base-Backbone interact. energy: 1.105 local terms energy: -140.573816 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -31.292 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: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -935.285632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.285632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.285632 (E_RNA) where: Base-Base interactions energy: -647.185 where: short stacking energy: -282.132 Base-Backbone interact. energy: -0.195 local terms energy: -287.905047 where: bonds (distance) C4'-P energy: -53.505 bonds (distance) P-C4' energy: -53.666 flat angles C4'-P-C4' energy: -64.394 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -77.605 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: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -891.535837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.535837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.535837 (E_RNA) where: Base-Base interactions energy: -604.417 where: short stacking energy: -266.100 Base-Backbone interact. energy: 1.154 local terms energy: -288.272551 where: bonds (distance) C4'-P energy: -50.642 bonds (distance) P-C4' energy: -58.520 flat angles C4'-P-C4' energy: -60.767 flat angles P-C4'-P energy: -38.378 tors. eta vs tors. theta energy: -79.965 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: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -898.240829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.240829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.240829 (E_RNA) where: Base-Base interactions energy: -604.684 where: short stacking energy: -268.202 Base-Backbone interact. energy: -0.103 local terms energy: -293.453827 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -60.351 flat angles C4'-P-C4' energy: -57.853 flat angles P-C4'-P energy: -44.731 tors. eta vs tors. theta energy: -85.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -776.920748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.920748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.920748 (E_RNA) where: Base-Base interactions energy: -501.615 where: short stacking energy: -243.353 Base-Backbone interact. energy: 0.094 local terms energy: -275.399532 where: bonds (distance) C4'-P energy: -48.556 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -58.375 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -81.015 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: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -761.645960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.645960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.645960 (E_RNA) where: Base-Base interactions energy: -521.535 where: short stacking energy: -215.200 Base-Backbone interact. energy: 0.887 local terms energy: -240.998443 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -56.302 flat angles C4'-P-C4' energy: -51.590 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -56.490 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: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -613.606693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.606693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.606693 (E_RNA) where: Base-Base interactions energy: -399.420 where: short stacking energy: -164.978 Base-Backbone interact. energy: 6.160 local terms energy: -220.346264 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -57.186 flat angles C4'-P-C4' energy: -50.755 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -38.613 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: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -545.518406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.518406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.518406 (E_RNA) where: Base-Base interactions energy: -322.957 where: short stacking energy: -176.879 Base-Backbone interact. energy: 0.243 local terms energy: -222.805116 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -40.081 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -402.902881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.902881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.902881 (E_RNA) where: Base-Base interactions energy: -203.485 where: short stacking energy: -128.099 Base-Backbone interact. energy: -0.904 local terms energy: -198.512978 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -51.826 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -17.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -352.983069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.983069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.983069 (E_RNA) where: Base-Base interactions energy: -192.038 where: short stacking energy: -94.642 Base-Backbone interact. energy: -1.996 local terms energy: -158.949181 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -47.899 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -13.407 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: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -232.014827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.014827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.014827 (E_RNA) where: Base-Base interactions energy: -78.388 where: short stacking energy: -73.051 Base-Backbone interact. energy: -1.078 local terms energy: -152.549056 where: bonds (distance) C4'-P energy: -49.306 bonds (distance) P-C4' energy: -54.796 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -1.357 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: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -945.221586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.221586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.221586 (E_RNA) where: Base-Base interactions energy: -651.552 where: short stacking energy: -285.150 Base-Backbone interact. energy: -0.902 local terms energy: -292.766962 where: bonds (distance) C4'-P energy: -53.811 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -61.951 flat angles P-C4'-P energy: -40.661 tors. eta vs tors. theta energy: -87.725 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: 328 Temperature: 0.950000 Total energy: -857.901686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.901686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.901686 (E_RNA) where: Base-Base interactions energy: -577.145 where: short stacking energy: -262.692 Base-Backbone interact. energy: -0.346 local terms energy: -280.410578 where: bonds (distance) C4'-P energy: -53.960 bonds (distance) P-C4' energy: -56.047 flat angles C4'-P-C4' energy: -63.200 flat angles P-C4'-P energy: -37.524 tors. eta vs tors. theta energy: -69.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -886.504216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.504216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.504216 (E_RNA) where: Base-Base interactions energy: -602.625 where: short stacking energy: -259.564 Base-Backbone interact. energy: -0.819 local terms energy: -283.060685 where: bonds (distance) C4'-P energy: -56.598 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -55.789 flat angles P-C4'-P energy: -42.512 tors. eta vs tors. theta energy: -82.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -764.164708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.164708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.164708 (E_RNA) where: Base-Base interactions energy: -494.868 where: short stacking energy: -215.557 Base-Backbone interact. energy: 2.079 local terms energy: -271.375810 where: bonds (distance) C4'-P energy: -52.924 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -56.503 flat angles P-C4'-P energy: -47.899 tors. eta vs tors. theta energy: -70.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -744.739490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.739490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.739490 (E_RNA) where: Base-Base interactions energy: -503.793 where: short stacking energy: -221.603 Base-Backbone interact. energy: -3.751 local terms energy: -237.195859 where: bonds (distance) C4'-P energy: -50.301 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -51.360 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -54.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -643.916511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.916511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.916511 (E_RNA) where: Base-Base interactions energy: -409.003 where: short stacking energy: -184.551 Base-Backbone interact. energy: -0.935 local terms energy: -233.978314 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -60.291 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -49.988 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: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -524.622032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.622032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.622032 (E_RNA) where: Base-Base interactions energy: -305.041 where: short stacking energy: -159.463 Base-Backbone interact. energy: -1.278 local terms energy: -218.303232 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -50.188 flat angles P-C4'-P energy: -32.889 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: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -438.425528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.425528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.425528 (E_RNA) where: Base-Base interactions energy: -239.623 where: short stacking energy: -142.683 Base-Backbone interact. energy: 1.195 local terms energy: -199.997054 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -29.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -353.580681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.580681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.580681 (E_RNA) where: Base-Base interactions energy: -192.560 where: short stacking energy: -121.641 Base-Backbone interact. energy: -1.310 local terms energy: -159.710427 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -22.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -233.059795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.059795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.059795 (E_RNA) where: Base-Base interactions energy: -77.436 where: short stacking energy: -71.761 Base-Backbone interact. energy: -0.948 local terms energy: -154.676220 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -2.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -958.041423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.041423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.041423 (E_RNA) where: Base-Base interactions energy: -657.375 where: short stacking energy: -290.139 Base-Backbone interact. energy: -2.912 local terms energy: -297.754253 where: bonds (distance) C4'-P energy: -59.823 bonds (distance) P-C4' energy: -54.906 flat angles C4'-P-C4' energy: -63.056 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -90.516 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: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -883.070052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.070052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.070052 (E_RNA) where: Base-Base interactions energy: -604.354 where: short stacking energy: -269.201 Base-Backbone interact. energy: -1.305 local terms energy: -277.410113 where: bonds (distance) C4'-P energy: -58.454 bonds (distance) P-C4' energy: -50.878 flat angles C4'-P-C4' energy: -61.301 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -71.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -910.548674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.548674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.548674 (E_RNA) where: Base-Base interactions energy: -606.078 where: short stacking energy: -259.227 Base-Backbone interact. energy: -2.644 local terms energy: -301.826175 where: bonds (distance) C4'-P energy: -60.017 bonds (distance) P-C4' energy: -57.254 flat angles C4'-P-C4' energy: -64.662 flat angles P-C4'-P energy: -42.835 tors. eta vs tors. theta energy: -77.058 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: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -760.537466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.537466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.537466 (E_RNA) where: Base-Base interactions energy: -484.460 where: short stacking energy: -230.497 Base-Backbone interact. energy: -1.935 local terms energy: -274.142209 where: bonds (distance) C4'-P energy: -56.609 bonds (distance) P-C4' energy: -55.753 flat angles C4'-P-C4' energy: -59.010 flat angles P-C4'-P energy: -41.413 tors. eta vs tors. theta energy: -61.357 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: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -729.193376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.193376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.193376 (E_RNA) where: Base-Base interactions energy: -481.545 where: short stacking energy: -200.302 Base-Backbone interact. energy: -1.833 local terms energy: -245.815409 where: bonds (distance) C4'-P energy: -57.019 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -53.930 flat angles P-C4'-P energy: -36.515 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: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -648.063592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.063592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.063592 (E_RNA) where: Base-Base interactions energy: -426.625 where: short stacking energy: -193.399 Base-Backbone interact. energy: 0.839 local terms energy: -222.277416 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -54.260 flat angles P-C4'-P energy: -38.848 tors. eta vs tors. theta energy: -42.902 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: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -495.778063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.778063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.778063 (E_RNA) where: Base-Base interactions energy: -296.775 where: short stacking energy: -150.386 Base-Backbone interact. energy: 1.314 local terms energy: -200.317160 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -28.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -420.703037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.703037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.703037 (E_RNA) where: Base-Base interactions energy: -220.482 where: short stacking energy: -103.545 Base-Backbone interact. energy: -1.787 local terms energy: -198.434377 where: bonds (distance) C4'-P energy: -54.513 bonds (distance) P-C4' energy: -54.748 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -28.994 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: 329 Temperature: 1.300000 Total energy: -350.484657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.484657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.484657 (E_RNA) where: Base-Base interactions energy: -172.744 where: short stacking energy: -94.895 Base-Backbone interact. energy: -0.745 local terms energy: -176.995744 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -54.116 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -230.682131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.682131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.682131 (E_RNA) where: Base-Base interactions energy: -94.937 where: short stacking energy: -78.568 Base-Backbone interact. energy: -0.832 local terms energy: -134.912371 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: 3.847 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)