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/QT45-b2524a92/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/QT45-b2524a92/inputs/seq.fa: 1 curr_seq: _GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/QT45-b2524a92/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/QT45-b2524a92/inputs/seq.fa: 1 curr_seq: _GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/QT45-b2524a92/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/QT45-b2524a92/inputs/seq.fa: 1 curr_seq: _GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/QT45-b2524a92/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/QT45-b2524a92/inputs/seq.fa: 1 curr_seq: _GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/QT45-b2524a92/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/QT45-b2524a92/inputs/seq.fa: 1 curr_seq: _GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/QT45-b2524a92/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/QT45-b2524a92/inputs/seq.fa: 1 curr_seq: _GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/QT45-b2524a92/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/QT45-b2524a92/inputs/seq.fa: 1 curr_seq: _GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/QT45-b2524a92/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/QT45-b2524a92/inputs/seq.fa: 1 curr_seq: _GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/QT45-b2524a92/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/QT45-b2524a92/inputs/seq.fa: 1 curr_seq: _GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/QT45-b2524a92/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/QT45-b2524a92/inputs/seq.fa: 1 curr_seq: _GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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: -181.892244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.892244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.892244 (E_RNA) where: Base-Base interactions energy: -6.397 where: short stacking energy: -6.397 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -181.892244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.892244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.892244 (E_RNA) where: Base-Base interactions energy: -6.397 where: short stacking energy: -6.397 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -181.892244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.892244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.892244 (E_RNA) where: Base-Base interactions energy: -6.397 where: short stacking energy: -6.397 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -181.892244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.892244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.892244 (E_RNA) where: Base-Base interactions energy: -6.397 where: short stacking energy: -6.397 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -181.892244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.892244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.892244 (E_RNA) where: Base-Base interactions energy: -6.397 where: short stacking energy: -6.397 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -181.892244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.892244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.892244 (E_RNA) where: Base-Base interactions energy: -6.397 where: short stacking energy: -6.397 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -181.892244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.892244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.892244 (E_RNA) where: Base-Base interactions energy: -6.397 where: short stacking energy: -6.397 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -181.892244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.892244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.892244 (E_RNA) where: Base-Base interactions energy: -6.397 where: short stacking energy: -6.397 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -181.892244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.892244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.892244 (E_RNA) where: Base-Base interactions energy: -6.397 where: short stacking energy: -6.397 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -181.892244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.892244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.892244 (E_RNA) where: Base-Base interactions energy: -6.397 where: short stacking energy: -6.397 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -289.150974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.150974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.150974 (E_RNA) where: Base-Base interactions energy: -158.699 where: short stacking energy: -126.396 Base-Backbone interact. energy: -0.228 local terms energy: -130.224245 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -20.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -277.684070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.684070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.684070 (E_RNA) where: Base-Base interactions energy: -142.568 where: short stacking energy: -114.116 Base-Backbone interact. energy: -0.102 local terms energy: -135.014150 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -26.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -239.245865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.245865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.245865 (E_RNA) where: Base-Base interactions energy: -112.949 where: short stacking energy: -111.543 Base-Backbone interact. energy: -0.329 local terms energy: -125.967422 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -26.149 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -226.492645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.492645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.492645 (E_RNA) where: Base-Base interactions energy: -101.024 where: short stacking energy: -101.024 Base-Backbone interact. energy: -0.016 local terms energy: -125.453153 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -24.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -228.173440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.173440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.173440 (E_RNA) where: Base-Base interactions energy: -114.711 where: short stacking energy: -101.406 Base-Backbone interact. energy: -0.130 local terms energy: -113.331840 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -19.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -214.921760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.921760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.921760 (E_RNA) where: Base-Base interactions energy: -107.317 where: short stacking energy: -58.374 Base-Backbone interact. energy: -0.648 local terms energy: -106.957102 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -7.126 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -181.436894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.436894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.436894 (E_RNA) where: Base-Base interactions energy: -8.292 where: short stacking energy: -8.292 Base-Backbone interact. energy: -0.000 local terms energy: -173.145021 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -19.751 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -189.595011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.595011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.595011 (E_RNA) where: Base-Base interactions energy: -83.906 where: short stacking energy: -71.325 Base-Backbone interact. energy: -0.178 local terms energy: -105.510413 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -8.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -180.913860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.913860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.913860 (E_RNA) where: Base-Base interactions energy: -6.397 where: short stacking energy: -6.397 Base-Backbone interact. energy: -0.000 local terms energy: -174.517229 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -19.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -182.540254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.540254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.540254 (E_RNA) where: Base-Base interactions energy: -12.861 where: short stacking energy: -12.861 Base-Backbone interact. energy: -0.000 local terms energy: -169.679209 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -18.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -300.252026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.252026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.252026 (E_RNA) where: Base-Base interactions energy: -171.036 where: short stacking energy: -106.254 Base-Backbone interact. energy: -0.242 local terms energy: -128.973956 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -22.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -278.224930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.224930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.224930 (E_RNA) where: Base-Base interactions energy: -146.050 where: short stacking energy: -106.706 Base-Backbone interact. energy: -2.173 local terms energy: -130.002183 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -23.501 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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -279.119616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.119616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.119616 (E_RNA) where: Base-Base interactions energy: -148.680 where: short stacking energy: -123.926 Base-Backbone interact. energy: 1.213 local terms energy: -131.653016 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -24.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -215.467600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.467600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.467600 (E_RNA) where: Base-Base interactions energy: -100.438 where: short stacking energy: -71.948 Base-Backbone interact. energy: -0.298 local terms energy: -114.731089 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -8.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -222.808102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.808102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.808102 (E_RNA) where: Base-Base interactions energy: -110.809 where: short stacking energy: -68.305 Base-Backbone interact. energy: -0.047 local terms energy: -111.952196 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -6.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -227.616646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.616646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.616646 (E_RNA) where: Base-Base interactions energy: -123.548 where: short stacking energy: -67.822 Base-Backbone interact. energy: -0.378 local terms energy: -103.690618 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -11.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -164.203275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.203275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.203275 (E_RNA) where: Base-Base interactions energy: -55.684 where: short stacking energy: -55.387 Base-Backbone interact. energy: -0.848 local terms energy: -107.671482 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -9.066 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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -160.144063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.144063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.144063 (E_RNA) where: Base-Base interactions energy: -57.194 where: short stacking energy: -55.777 Base-Backbone interact. energy: 1.795 local terms energy: -104.744666 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -2.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -163.008885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.008885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.008885 (E_RNA) where: Base-Base interactions energy: -62.618 where: short stacking energy: -52.496 Base-Backbone interact. energy: -0.021 local terms energy: -100.369789 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -7.872 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: 3 Temperature: 1.350000 Total energy: -151.201395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.201395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.201395 (E_RNA) where: Base-Base interactions energy: -61.865 where: short stacking energy: -44.254 Base-Backbone interact. energy: -1.185 local terms energy: -88.152002 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: 3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -345.602140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.602140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.602140 (E_RNA) where: Base-Base interactions energy: -221.124 where: short stacking energy: -109.064 Base-Backbone interact. energy: -1.009 local terms energy: -123.469889 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -22.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -284.391577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.391577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.391577 (E_RNA) where: Base-Base interactions energy: -151.376 where: short stacking energy: -97.102 Base-Backbone interact. energy: -0.610 local terms energy: -132.405427 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -15.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -274.366625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.366625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.366625 (E_RNA) where: Base-Base interactions energy: -163.060 where: short stacking energy: -95.979 Base-Backbone interact. energy: -0.981 local terms energy: -110.324717 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -20.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -259.152195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.152195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.152195 (E_RNA) where: Base-Base interactions energy: -140.677 where: short stacking energy: -101.884 Base-Backbone interact. energy: -0.167 local terms energy: -118.308690 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -19.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -244.608197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.608197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.608197 (E_RNA) where: Base-Base interactions energy: -130.219 where: short stacking energy: -79.541 Base-Backbone interact. energy: -1.082 local terms energy: -113.307153 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -19.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -253.529322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.529322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.529322 (E_RNA) where: Base-Base interactions energy: -144.822 where: short stacking energy: -91.103 Base-Backbone interact. energy: -1.747 local terms energy: -106.960349 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -16.690 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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -185.386313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.386313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.386313 (E_RNA) where: Base-Base interactions energy: -77.886 where: short stacking energy: -76.033 Base-Backbone interact. energy: -0.239 local terms energy: -107.261080 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -10.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -163.933059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.933059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.933059 (E_RNA) where: Base-Base interactions energy: -63.521 where: short stacking energy: -61.877 Base-Backbone interact. energy: -0.715 local terms energy: -99.696784 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -8.376 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: 4 Temperature: 1.300000 Total energy: -156.828524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.828524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.828524 (E_RNA) where: Base-Base interactions energy: -67.819 where: short stacking energy: -64.278 Base-Backbone interact. energy: -0.666 local terms energy: -88.343584 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -0.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -148.705448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.705448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.705448 (E_RNA) where: Base-Base interactions energy: -54.351 where: short stacking energy: -50.573 Base-Backbone interact. energy: -1.022 local terms energy: -93.332712 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -4.982 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: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -403.343241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.343241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.343241 (E_RNA) where: Base-Base interactions energy: -245.601 where: short stacking energy: -130.502 Base-Backbone interact. energy: -1.148 local terms energy: -156.594051 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -333.363754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.363754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.363754 (E_RNA) where: Base-Base interactions energy: -206.605 where: short stacking energy: -93.727 Base-Backbone interact. energy: -0.799 local terms energy: -125.960393 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -18.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -279.980332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.980332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.980332 (E_RNA) where: Base-Base interactions energy: -156.930 where: short stacking energy: -103.621 Base-Backbone interact. energy: -0.953 local terms energy: -122.096854 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -23.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -307.732628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.732628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.732628 (E_RNA) where: Base-Base interactions energy: -200.470 where: short stacking energy: -87.346 Base-Backbone interact. energy: -0.801 local terms energy: -106.461801 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -10.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -242.027322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.027322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.027322 (E_RNA) where: Base-Base interactions energy: -137.798 where: short stacking energy: -73.351 Base-Backbone interact. energy: -0.678 local terms energy: -103.550806 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -4.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -194.781814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.781814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.781814 (E_RNA) where: Base-Base interactions energy: -75.554 where: short stacking energy: -71.148 Base-Backbone interact. energy: -0.201 local terms energy: -119.027021 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -13.473 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: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -242.877210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.877210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.877210 (E_RNA) where: Base-Base interactions energy: -140.742 where: short stacking energy: -81.855 Base-Backbone interact. energy: -0.233 local terms energy: -101.902216 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -11.553 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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -171.226403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.226403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.226403 (E_RNA) where: Base-Base interactions energy: -81.698 where: short stacking energy: -68.488 Base-Backbone interact. energy: -0.851 local terms energy: -88.677619 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -1.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -157.350626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.350626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.350626 (E_RNA) where: Base-Base interactions energy: -60.399 where: short stacking energy: -53.505 Base-Backbone interact. energy: -0.262 local terms energy: -96.689612 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -8.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -151.361790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.361790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.361790 (E_RNA) where: Base-Base interactions energy: -66.939 where: short stacking energy: -55.238 Base-Backbone interact. energy: -0.503 local terms energy: -83.920079 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -5.779 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: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -401.920462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.920462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.920462 (E_RNA) where: Base-Base interactions energy: -251.160 where: short stacking energy: -136.189 Base-Backbone interact. energy: -1.067 local terms energy: -149.693438 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -352.685301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.685301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.685301 (E_RNA) where: Base-Base interactions energy: -211.072 where: short stacking energy: -116.557 Base-Backbone interact. energy: 0.114 local terms energy: -141.727305 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -36.006 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -32.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -347.380856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.380856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.380856 (E_RNA) where: Base-Base interactions energy: -217.002 where: short stacking energy: -101.811 Base-Backbone interact. energy: 0.948 local terms energy: -131.326460 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -13.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -297.520370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.520370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.520370 (E_RNA) where: Base-Base interactions energy: -183.736 where: short stacking energy: -106.671 Base-Backbone interact. energy: -0.329 local terms energy: -113.454595 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -20.007 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: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -282.650896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.650896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.650896 (E_RNA) where: Base-Base interactions energy: -165.278 where: short stacking energy: -71.167 Base-Backbone interact. energy: 0.419 local terms energy: -117.792267 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -10.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -177.324011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.324011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.324011 (E_RNA) where: Base-Base interactions energy: -87.167 where: short stacking energy: -62.071 Base-Backbone interact. energy: -0.661 local terms energy: -89.495361 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -4.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -243.386318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.386318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.386318 (E_RNA) where: Base-Base interactions energy: -137.112 where: short stacking energy: -79.355 Base-Backbone interact. energy: 1.706 local terms energy: -107.979925 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -12.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -192.705897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.705897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.705897 (E_RNA) where: Base-Base interactions energy: -84.239 where: short stacking energy: -64.537 Base-Backbone interact. energy: -0.784 local terms energy: -107.682191 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -11.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -145.792856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.792856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.792856 (E_RNA) where: Base-Base interactions energy: -63.466 where: short stacking energy: -51.680 Base-Backbone interact. energy: -0.655 local terms energy: -81.671407 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -1.576 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: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -142.384648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.384648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.384648 (E_RNA) where: Base-Base interactions energy: -61.312 where: short stacking energy: -36.736 Base-Backbone interact. energy: -0.053 local terms energy: -81.019430 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -4.709 tors. eta vs tors. theta energy: -1.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -400.669589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.669589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.669589 (E_RNA) where: Base-Base interactions energy: -246.000 where: short stacking energy: -122.887 Base-Backbone interact. energy: -2.157 local terms energy: -152.513232 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -337.774689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.774689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.774689 (E_RNA) where: Base-Base interactions energy: -218.585 where: short stacking energy: -90.753 Base-Backbone interact. energy: -1.740 local terms energy: -117.449564 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -10.813 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: 7 Temperature: 1.000000 Total energy: -371.964078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.964078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.964078 (E_RNA) where: Base-Base interactions energy: -236.021 where: short stacking energy: -82.467 Base-Backbone interact. energy: -0.151 local terms energy: -135.792011 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -337.527627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.527627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.527627 (E_RNA) where: Base-Base interactions energy: -201.075 where: short stacking energy: -112.603 Base-Backbone interact. energy: -1.087 local terms energy: -135.365415 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -24.708 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: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -331.075341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.075341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.075341 (E_RNA) where: Base-Base interactions energy: -214.863 where: short stacking energy: -101.559 Base-Backbone interact. energy: -0.199 local terms energy: -116.013326 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -16.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -261.315001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.315001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.315001 (E_RNA) where: Base-Base interactions energy: -156.285 where: short stacking energy: -88.835 Base-Backbone interact. energy: 0.081 local terms energy: -105.111408 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -10.898 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: 7, replica: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -175.482904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.482904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.482904 (E_RNA) where: Base-Base interactions energy: -77.017 where: short stacking energy: -53.329 Base-Backbone interact. energy: -0.490 local terms energy: -97.975467 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -4.305 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: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -165.860756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.860756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.860756 (E_RNA) where: Base-Base interactions energy: -68.441 where: short stacking energy: -61.912 Base-Backbone interact. energy: -0.525 local terms energy: -96.894881 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: 0.152 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: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -158.126152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.126152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.126152 (E_RNA) where: Base-Base interactions energy: -64.694 where: short stacking energy: -53.140 Base-Backbone interact. energy: 0.269 local terms energy: -93.701016 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -6.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -138.930719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.930719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.930719 (E_RNA) where: Base-Base interactions energy: -49.755 where: short stacking energy: -38.003 Base-Backbone interact. energy: 0.400 local terms energy: -89.575827 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -0.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -395.980434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.980434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.980434 (E_RNA) where: Base-Base interactions energy: -239.704 where: short stacking energy: -129.249 Base-Backbone interact. energy: -2.240 local terms energy: -154.036292 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -33.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -375.092399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.092399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.092399 (E_RNA) where: Base-Base interactions energy: -239.311 where: short stacking energy: -104.507 Base-Backbone interact. energy: -2.448 local terms energy: -133.333210 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -23.865 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: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -399.284157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.284157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.284157 (E_RNA) where: Base-Base interactions energy: -269.143 where: short stacking energy: -105.678 Base-Backbone interact. energy: -0.284 local terms energy: -129.857619 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -25.465 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: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -319.615185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.615185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.615185 (E_RNA) where: Base-Base interactions energy: -202.125 where: short stacking energy: -89.553 Base-Backbone interact. energy: -1.108 local terms energy: -116.381942 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -17.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -319.522393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.522393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.522393 (E_RNA) where: Base-Base interactions energy: -209.526 where: short stacking energy: -107.629 Base-Backbone interact. energy: -1.185 local terms energy: -108.811716 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -11.605 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: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -249.063095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.063095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.063095 (E_RNA) where: Base-Base interactions energy: -142.352 where: short stacking energy: -89.347 Base-Backbone interact. energy: 0.617 local terms energy: -107.328667 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -6.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -174.863167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.863167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.863167 (E_RNA) where: Base-Base interactions energy: -74.520 where: short stacking energy: -57.450 Base-Backbone interact. energy: 1.255 local terms energy: -101.598518 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -7.404 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: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -194.886444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.886444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.886444 (E_RNA) where: Base-Base interactions energy: -96.024 where: short stacking energy: -55.090 Base-Backbone interact. energy: -0.166 local terms energy: -98.696716 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -9.870 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: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -145.400606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.400606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.400606 (E_RNA) where: Base-Base interactions energy: -61.842 where: short stacking energy: -52.503 Base-Backbone interact. energy: -0.521 local terms energy: -83.037458 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: 3.322 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: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -147.134923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.134923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.134923 (E_RNA) where: Base-Base interactions energy: -55.177 where: short stacking energy: -50.015 Base-Backbone interact. energy: 0.432 local terms energy: -92.389487 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -3.649 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: 9 Temperature: 0.900000 Total energy: -393.740606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.740606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.740606 (E_RNA) where: Base-Base interactions energy: -247.981 where: short stacking energy: -133.701 Base-Backbone interact. energy: -2.725 local terms energy: -143.034539 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -29.248 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: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -404.090012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.090012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.090012 (E_RNA) where: Base-Base interactions energy: -270.507 where: short stacking energy: -108.889 Base-Backbone interact. energy: -0.853 local terms energy: -132.730269 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -19.720 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: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -384.351286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.351286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.351286 (E_RNA) where: Base-Base interactions energy: -252.784 where: short stacking energy: -118.676 Base-Backbone interact. energy: -0.984 local terms energy: -130.582658 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -21.468 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: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -308.199073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.199073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.199073 (E_RNA) where: Base-Base interactions energy: -181.996 where: short stacking energy: -108.360 Base-Backbone interact. energy: -0.891 local terms energy: -125.311508 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -326.698488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.698488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.698488 (E_RNA) where: Base-Base interactions energy: -204.372 where: short stacking energy: -93.120 Base-Backbone interact. energy: -1.858 local terms energy: -120.469139 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -15.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -258.111896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.111896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.111896 (E_RNA) where: Base-Base interactions energy: -149.572 where: short stacking energy: -100.737 Base-Backbone interact. energy: -0.034 local terms energy: -108.505879 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -14.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -199.787882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.787882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.787882 (E_RNA) where: Base-Base interactions energy: -109.613 where: short stacking energy: -81.449 Base-Backbone interact. energy: 1.219 local terms energy: -91.393688 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -9.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -207.297438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.297438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.297438 (E_RNA) where: Base-Base interactions energy: -109.230 where: short stacking energy: -65.644 Base-Backbone interact. energy: 0.896 local terms energy: -98.962727 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -5.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -183.464470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.464470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.464470 (E_RNA) where: Base-Base interactions energy: -110.297 where: short stacking energy: -71.623 Base-Backbone interact. energy: -0.720 local terms energy: -72.448249 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -1.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -163.633005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.633005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.633005 (E_RNA) where: Base-Base interactions energy: -73.785 where: short stacking energy: -39.931 Base-Backbone interact. energy: -0.437 local terms energy: -89.410429 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: 6.463 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: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -422.707854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.707854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.707854 (E_RNA) where: Base-Base interactions energy: -280.143 where: short stacking energy: -118.543 Base-Backbone interact. energy: -1.043 local terms energy: -141.522037 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -26.144 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: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -361.174422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.174422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.174422 (E_RNA) where: Base-Base interactions energy: -235.549 where: short stacking energy: -118.556 Base-Backbone interact. energy: -1.259 local terms energy: -124.366342 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -22.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -373.860622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.860622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.860622 (E_RNA) where: Base-Base interactions energy: -242.381 where: short stacking energy: -112.838 Base-Backbone interact. energy: -0.047 local terms energy: -131.433589 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -22.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -360.515903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.515903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.515903 (E_RNA) where: Base-Base interactions energy: -230.156 where: short stacking energy: -112.674 Base-Backbone interact. energy: -0.622 local terms energy: -129.738003 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -24.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -318.538203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.538203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.538203 (E_RNA) where: Base-Base interactions energy: -198.844 where: short stacking energy: -83.365 Base-Backbone interact. energy: -0.676 local terms energy: -119.018473 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -19.507 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: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -292.735429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.735429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.735429 (E_RNA) where: Base-Base interactions energy: -185.086 where: short stacking energy: -81.072 Base-Backbone interact. energy: -0.304 local terms energy: -107.345589 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -11.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -233.717339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.717339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.717339 (E_RNA) where: Base-Base interactions energy: -120.015 where: short stacking energy: -68.116 Base-Backbone interact. energy: 1.831 local terms energy: -115.532777 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -12.667 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: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -209.539183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.539183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.539183 (E_RNA) where: Base-Base interactions energy: -114.982 where: short stacking energy: -81.600 Base-Backbone interact. energy: 2.275 local terms energy: -96.832132 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -13.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -176.340719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.340719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.340719 (E_RNA) where: Base-Base interactions energy: -91.772 where: short stacking energy: -51.725 Base-Backbone interact. energy: -0.001 local terms energy: -84.567320 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -12.177 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -1.952 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: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -147.974174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.974174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.974174 (E_RNA) where: Base-Base interactions energy: -58.137 where: short stacking energy: -49.439 Base-Backbone interact. energy: -0.159 local terms energy: -89.677782 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -7.254 tors. eta vs tors. theta energy: -11.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -409.799974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.799974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.799974 (E_RNA) where: Base-Base interactions energy: -277.918 where: short stacking energy: -121.335 Base-Backbone interact. energy: -0.341 local terms energy: -131.541027 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -28.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -360.416020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.416020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.416020 (E_RNA) where: Base-Base interactions energy: -229.210 where: short stacking energy: -120.282 Base-Backbone interact. energy: 1.374 local terms energy: -132.580494 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -21.171 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: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -364.955073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.955073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.955073 (E_RNA) where: Base-Base interactions energy: -230.931 where: short stacking energy: -106.009 Base-Backbone interact. energy: -1.833 local terms energy: -132.190821 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -20.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -327.533373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.533373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.533373 (E_RNA) where: Base-Base interactions energy: -200.195 where: short stacking energy: -91.913 Base-Backbone interact. energy: -0.400 local terms energy: -126.938533 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -23.660 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: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -326.644601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.644601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.644601 (E_RNA) where: Base-Base interactions energy: -224.333 where: short stacking energy: -110.058 Base-Backbone interact. energy: -0.357 local terms energy: -101.954855 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -247.760534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.760534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.760534 (E_RNA) where: Base-Base interactions energy: -144.377 where: short stacking energy: -77.270 Base-Backbone interact. energy: -1.868 local terms energy: -101.516134 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -15.659 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: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -287.560620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.560620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.560620 (E_RNA) where: Base-Base interactions energy: -180.739 where: short stacking energy: -82.468 Base-Backbone interact. energy: -2.058 local terms energy: -104.764377 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -9.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -192.082987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.082987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.082987 (E_RNA) where: Base-Base interactions energy: -90.177 where: short stacking energy: -75.422 Base-Backbone interact. energy: -1.146 local terms energy: -100.759459 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -10.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -164.909332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.909332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.909332 (E_RNA) where: Base-Base interactions energy: -55.601 where: short stacking energy: -48.728 Base-Backbone interact. energy: -0.502 local terms energy: -108.806523 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -6.608 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: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -139.591406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.591406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.591406 (E_RNA) where: Base-Base interactions energy: -46.048 where: short stacking energy: -41.891 Base-Backbone interact. energy: -0.269 local terms energy: -93.275049 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: 0.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -440.890569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.890569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.890569 (E_RNA) where: Base-Base interactions energy: -298.799 where: short stacking energy: -130.533 Base-Backbone interact. energy: -0.301 local terms energy: -141.790248 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -375.566422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.566422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.566422 (E_RNA) where: Base-Base interactions energy: -240.775 where: short stacking energy: -106.774 Base-Backbone interact. energy: -2.116 local terms energy: -132.675543 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -26.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -381.736230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.736230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.736230 (E_RNA) where: Base-Base interactions energy: -234.791 where: short stacking energy: -113.590 Base-Backbone interact. energy: -1.781 local terms energy: -145.164415 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -30.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -328.860083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.860083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.860083 (E_RNA) where: Base-Base interactions energy: -207.757 where: short stacking energy: -100.497 Base-Backbone interact. energy: -0.299 local terms energy: -120.803782 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -24.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -351.728014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.728014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.728014 (E_RNA) where: Base-Base interactions energy: -220.846 where: short stacking energy: -117.093 Base-Backbone interact. energy: -1.583 local terms energy: -129.298350 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -22.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -245.439840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.439840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.439840 (E_RNA) where: Base-Base interactions energy: -131.113 where: short stacking energy: -95.208 Base-Backbone interact. energy: -0.346 local terms energy: -113.980654 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -18.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -302.593209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.593209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.593209 (E_RNA) where: Base-Base interactions energy: -196.033 where: short stacking energy: -83.057 Base-Backbone interact. energy: -1.535 local terms energy: -105.025361 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -154.410918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.410918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.410918 (E_RNA) where: Base-Base interactions energy: -59.018 where: short stacking energy: -42.513 Base-Backbone interact. energy: 1.891 local terms energy: -97.283599 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -1.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -164.648485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.648485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.648485 (E_RNA) where: Base-Base interactions energy: -67.053 where: short stacking energy: -54.062 Base-Backbone interact. energy: -0.300 local terms energy: -97.295888 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -2.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -143.658739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.658739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.658739 (E_RNA) where: Base-Base interactions energy: -49.362 where: short stacking energy: -45.054 Base-Backbone interact. energy: -0.958 local terms energy: -93.338102 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -1.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -444.211012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.211012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.211012 (E_RNA) where: Base-Base interactions energy: -296.588 where: short stacking energy: -125.169 Base-Backbone interact. energy: 1.335 local terms energy: -148.958050 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -31.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -394.161731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.161731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.161731 (E_RNA) where: Base-Base interactions energy: -253.018 where: short stacking energy: -117.450 Base-Backbone interact. energy: -1.776 local terms energy: -139.367874 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -29.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -377.120322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.120322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.120322 (E_RNA) where: Base-Base interactions energy: -237.724 where: short stacking energy: -111.029 Base-Backbone interact. energy: -0.409 local terms energy: -138.988096 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -32.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -347.151500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.151500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.151500 (E_RNA) where: Base-Base interactions energy: -211.955 where: short stacking energy: -105.243 Base-Backbone interact. energy: -0.125 local terms energy: -135.071131 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -24.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -328.391320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.391320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.391320 (E_RNA) where: Base-Base interactions energy: -213.217 where: short stacking energy: -99.094 Base-Backbone interact. energy: -2.392 local terms energy: -112.782111 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -24.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -324.580607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.580607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.580607 (E_RNA) where: Base-Base interactions energy: -221.373 where: short stacking energy: -94.063 Base-Backbone interact. energy: -0.397 local terms energy: -102.810864 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -11.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -224.577864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.577864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.577864 (E_RNA) where: Base-Base interactions energy: -121.217 where: short stacking energy: -77.933 Base-Backbone interact. energy: -0.358 local terms energy: -103.002882 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -14.381 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: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -185.101125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.101125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.101125 (E_RNA) where: Base-Base interactions energy: -89.056 where: short stacking energy: -63.568 Base-Backbone interact. energy: -0.490 local terms energy: -95.555468 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -3.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -146.278257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.278257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.278257 (E_RNA) where: Base-Base interactions energy: -64.029 where: short stacking energy: -56.157 Base-Backbone interact. energy: -0.413 local terms energy: -81.835930 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -4.155 tors. eta vs tors. theta energy: -8.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -141.926384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.926384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.926384 (E_RNA) where: Base-Base interactions energy: -62.008 where: short stacking energy: -51.781 Base-Backbone interact. energy: -0.401 local terms energy: -79.517802 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -1.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -445.257145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.257145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.257145 (E_RNA) where: Base-Base interactions energy: -302.136 where: short stacking energy: -139.604 Base-Backbone interact. energy: 1.141 local terms energy: -144.262084 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -410.838830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.838830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.838830 (E_RNA) where: Base-Base interactions energy: -263.013 where: short stacking energy: -125.101 Base-Backbone interact. energy: -3.482 local terms energy: -144.344162 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -29.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -388.969676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.969676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.969676 (E_RNA) where: Base-Base interactions energy: -249.230 where: short stacking energy: -103.950 Base-Backbone interact. energy: -1.389 local terms energy: -138.351005 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -27.282 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: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -376.365212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.365212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.365212 (E_RNA) where: Base-Base interactions energy: -231.622 where: short stacking energy: -111.295 Base-Backbone interact. energy: -0.905 local terms energy: -143.838006 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -29.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -379.516610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.516610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.516610 (E_RNA) where: Base-Base interactions energy: -260.445 where: short stacking energy: -125.337 Base-Backbone interact. energy: -0.337 local terms energy: -118.734403 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -27.422 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: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -298.679505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.679505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.679505 (E_RNA) where: Base-Base interactions energy: -164.494 where: short stacking energy: -93.141 Base-Backbone interact. energy: -1.282 local terms energy: -132.902797 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -24.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -178.866431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.866431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.866431 (E_RNA) where: Base-Base interactions energy: -78.508 where: short stacking energy: -50.754 Base-Backbone interact. energy: 1.273 local terms energy: -101.631395 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -14.868 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: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -179.866472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.866472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.866472 (E_RNA) where: Base-Base interactions energy: -69.029 where: short stacking energy: -55.689 Base-Backbone interact. energy: -0.597 local terms energy: -110.241292 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -5.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -158.638551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.638551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.638551 (E_RNA) where: Base-Base interactions energy: -74.210 where: short stacking energy: -64.694 Base-Backbone interact. energy: -0.180 local terms energy: -84.248511 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -7.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -139.977596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.977596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.977596 (E_RNA) where: Base-Base interactions energy: -48.810 where: short stacking energy: -36.663 Base-Backbone interact. energy: -0.324 local terms energy: -90.843232 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: 6.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -446.112565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.112565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.112565 (E_RNA) where: Base-Base interactions energy: -291.230 where: short stacking energy: -133.049 Base-Backbone interact. energy: -0.647 local terms energy: -154.236046 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -37.924 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: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -396.490939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.490939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.490939 (E_RNA) where: Base-Base interactions energy: -250.762 where: short stacking energy: -120.134 Base-Backbone interact. energy: -1.227 local terms energy: -144.501897 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -378.165697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.165697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.165697 (E_RNA) where: Base-Base interactions energy: -242.172 where: short stacking energy: -118.231 Base-Backbone interact. energy: -0.226 local terms energy: -135.768505 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -414.769550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.769550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.769550 (E_RNA) where: Base-Base interactions energy: -273.030 where: short stacking energy: -142.500 Base-Backbone interact. energy: -0.083 local terms energy: -141.656606 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -335.685195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.685195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.685195 (E_RNA) where: Base-Base interactions energy: -204.879 where: short stacking energy: -94.675 Base-Backbone interact. energy: -0.858 local terms energy: -129.947682 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -24.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -332.044446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.044446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.044446 (E_RNA) where: Base-Base interactions energy: -210.541 where: short stacking energy: -94.285 Base-Backbone interact. energy: -1.079 local terms energy: -120.424132 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -19.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -228.837863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.837863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.837863 (E_RNA) where: Base-Base interactions energy: -120.973 where: short stacking energy: -59.828 Base-Backbone interact. energy: -0.652 local terms energy: -107.212082 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -8.825 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: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -165.399943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.399943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.399943 (E_RNA) where: Base-Base interactions energy: -66.813 where: short stacking energy: -63.168 Base-Backbone interact. energy: -0.357 local terms energy: -98.229368 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -5.502 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: 15 Temperature: 1.300000 Total energy: -155.977620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.977620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.977620 (E_RNA) where: Base-Base interactions energy: -60.919 where: short stacking energy: -51.879 Base-Backbone interact. energy: 0.511 local terms energy: -95.570042 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -11.146 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -9.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -143.039781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.039781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.039781 (E_RNA) where: Base-Base interactions energy: -60.880 where: short stacking energy: -53.780 Base-Backbone interact. energy: -0.326 local terms energy: -81.832981 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: 0.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -459.589368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.589368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.589368 (E_RNA) where: Base-Base interactions energy: -312.817 where: short stacking energy: -144.148 Base-Backbone interact. energy: -0.791 local terms energy: -145.980708 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -34.075 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: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -412.921921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.921921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.921921 (E_RNA) where: Base-Base interactions energy: -266.872 where: short stacking energy: -121.592 Base-Backbone interact. energy: -1.020 local terms energy: -145.029696 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -29.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -398.871748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.871748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.871748 (E_RNA) where: Base-Base interactions energy: -258.040 where: short stacking energy: -109.283 Base-Backbone interact. energy: -2.763 local terms energy: -138.069256 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -25.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -396.747584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.747584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.747584 (E_RNA) where: Base-Base interactions energy: -259.450 where: short stacking energy: -122.257 Base-Backbone interact. energy: 1.760 local terms energy: -139.057936 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -32.628 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: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -388.214818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.214818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.214818 (E_RNA) where: Base-Base interactions energy: -251.575 where: short stacking energy: -95.294 Base-Backbone interact. energy: -0.708 local terms energy: -135.931847 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -17.966 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: 16 Temperature: 1.150000 Total energy: -288.230677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.230677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.230677 (E_RNA) where: Base-Base interactions energy: -173.753 where: short stacking energy: -77.144 Base-Backbone interact. energy: -1.428 local terms energy: -113.049997 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -13.650 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: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -183.331432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.331432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.331432 (E_RNA) where: Base-Base interactions energy: -86.275 where: short stacking energy: -65.271 Base-Backbone interact. energy: -1.258 local terms energy: -95.798875 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -2.823 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: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -209.888235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.888235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.888235 (E_RNA) where: Base-Base interactions energy: -102.511 where: short stacking energy: -66.465 Base-Backbone interact. energy: -0.515 local terms energy: -106.862455 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -5.940 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: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -139.999484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.999484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.999484 (E_RNA) where: Base-Base interactions energy: -63.740 where: short stacking energy: -36.649 Base-Backbone interact. energy: 1.766 local terms energy: -78.025529 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: 6.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -143.547471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.547471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.547471 (E_RNA) where: Base-Base interactions energy: -59.348 where: short stacking energy: -46.996 Base-Backbone interact. energy: 1.314 local terms energy: -85.513298 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -3.957 tors. eta vs tors. theta energy: -1.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -462.591922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.591922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.591922 (E_RNA) where: Base-Base interactions energy: -314.997 where: short stacking energy: -142.539 Base-Backbone interact. energy: 0.602 local terms energy: -148.196849 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -424.924957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.924957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.924957 (E_RNA) where: Base-Base interactions energy: -283.017 where: short stacking energy: -138.212 Base-Backbone interact. energy: -0.459 local terms energy: -141.449507 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -384.667541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.667541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.667541 (E_RNA) where: Base-Base interactions energy: -266.107 where: short stacking energy: -118.719 Base-Backbone interact. energy: -2.262 local terms energy: -116.298551 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -419.707078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.707078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.707078 (E_RNA) where: Base-Base interactions energy: -290.427 where: short stacking energy: -114.869 Base-Backbone interact. energy: -1.148 local terms energy: -128.132367 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -24.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -410.720565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.720565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.720565 (E_RNA) where: Base-Base interactions energy: -272.322 where: short stacking energy: -132.857 Base-Backbone interact. energy: -1.912 local terms energy: -136.486737 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -314.857060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.857060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.857060 (E_RNA) where: Base-Base interactions energy: -194.145 where: short stacking energy: -75.958 Base-Backbone interact. energy: -1.303 local terms energy: -119.408901 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -14.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -178.816226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.816226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.816226 (E_RNA) where: Base-Base interactions energy: -85.579 where: short stacking energy: -67.741 Base-Backbone interact. energy: 1.496 local terms energy: -94.732784 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -11.945 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: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -189.218263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.218263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.218263 (E_RNA) where: Base-Base interactions energy: -91.495 where: short stacking energy: -58.800 Base-Backbone interact. energy: -0.342 local terms energy: -97.381161 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -11.589 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: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -156.871031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.871031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.871031 (E_RNA) where: Base-Base interactions energy: -67.311 where: short stacking energy: -43.697 Base-Backbone interact. energy: -1.651 local terms energy: -87.909452 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -2.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -151.661007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.661007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.661007 (E_RNA) where: Base-Base interactions energy: -64.524 where: short stacking energy: -63.262 Base-Backbone interact. energy: -0.386 local terms energy: -86.751158 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -1.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -463.514629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.514629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.514629 (E_RNA) where: Base-Base interactions energy: -322.370 where: short stacking energy: -137.969 Base-Backbone interact. energy: -1.159 local terms energy: -139.985374 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -30.734 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: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -429.043550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.043550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.043550 (E_RNA) where: Base-Base interactions energy: -281.302 where: short stacking energy: -127.810 Base-Backbone interact. energy: -0.746 local terms energy: -146.995813 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -33.802 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: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -452.734585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.734585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.734585 (E_RNA) where: Base-Base interactions energy: -320.008 where: short stacking energy: -123.743 Base-Backbone interact. energy: 1.428 local terms energy: -134.155007 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -374.825835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.825835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.825835 (E_RNA) where: Base-Base interactions energy: -236.858 where: short stacking energy: -108.437 Base-Backbone interact. energy: -2.360 local terms energy: -135.607666 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -27.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -429.829085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.829085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.829085 (E_RNA) where: Base-Base interactions energy: -299.034 where: short stacking energy: -129.577 Base-Backbone interact. energy: -0.340 local terms energy: -130.454955 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -28.593 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: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -303.775016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.775016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.775016 (E_RNA) where: Base-Base interactions energy: -189.585 where: short stacking energy: -99.179 Base-Backbone interact. energy: 0.250 local terms energy: -114.440211 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -19.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -185.709797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.709797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.709797 (E_RNA) where: Base-Base interactions energy: -71.596 where: short stacking energy: -59.771 Base-Backbone interact. energy: -0.388 local terms energy: -113.725587 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -11.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -151.065010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.065010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.065010 (E_RNA) where: Base-Base interactions energy: -47.544 where: short stacking energy: -43.933 Base-Backbone interact. energy: -0.025 local terms energy: -103.496148 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -0.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -170.192531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.192531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.192531 (E_RNA) where: Base-Base interactions energy: -76.930 where: short stacking energy: -68.240 Base-Backbone interact. energy: -0.187 local terms energy: -93.075602 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -17.063 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: 18 Temperature: 1.350000 Total energy: -138.574863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.574863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.574863 (E_RNA) where: Base-Base interactions energy: -56.535 where: short stacking energy: -47.558 Base-Backbone interact. energy: -0.253 local terms energy: -81.786289 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: 3.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -476.528662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.528662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.528662 (E_RNA) where: Base-Base interactions energy: -324.743 where: short stacking energy: -138.960 Base-Backbone interact. energy: -0.547 local terms energy: -151.238494 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -30.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -481.920992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.920992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.920992 (E_RNA) where: Base-Base interactions energy: -333.196 where: short stacking energy: -130.608 Base-Backbone interact. energy: -0.726 local terms energy: -147.999832 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -39.968 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: 19 Temperature: 1.000000 Total energy: -413.803565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.803565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.803565 (E_RNA) where: Base-Base interactions energy: -260.688 where: short stacking energy: -120.542 Base-Backbone interact. energy: -0.841 local terms energy: -152.274512 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -36.658 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: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -429.071226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.071226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.071226 (E_RNA) where: Base-Base interactions energy: -284.540 where: short stacking energy: -133.105 Base-Backbone interact. energy: -0.556 local terms energy: -143.974898 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -29.045 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: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -337.355178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.355178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.355178 (E_RNA) where: Base-Base interactions energy: -223.059 where: short stacking energy: -97.019 Base-Backbone interact. energy: 1.125 local terms energy: -115.421032 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -16.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -283.349512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.349512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.349512 (E_RNA) where: Base-Base interactions energy: -181.700 where: short stacking energy: -82.176 Base-Backbone interact. energy: 0.365 local terms energy: -102.014255 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -19.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -178.467784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.467784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.467784 (E_RNA) where: Base-Base interactions energy: -71.637 where: short stacking energy: -67.482 Base-Backbone interact. energy: 1.684 local terms energy: -108.514639 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -7.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -199.899529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.899529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.899529 (E_RNA) where: Base-Base interactions energy: -94.329 where: short stacking energy: -77.778 Base-Backbone interact. energy: 0.384 local terms energy: -105.954262 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -15.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -149.917757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.917757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.917757 (E_RNA) where: Base-Base interactions energy: -59.906 where: short stacking energy: -50.237 Base-Backbone interact. energy: 1.063 local terms energy: -91.074327 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: 1.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -152.433450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.433450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.433450 (E_RNA) where: Base-Base interactions energy: -67.391 where: short stacking energy: -49.225 Base-Backbone interact. energy: -0.568 local terms energy: -84.473571 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: 0.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -511.864338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.864338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.864338 (E_RNA) where: Base-Base interactions energy: -342.785 where: short stacking energy: -157.823 Base-Backbone interact. energy: -0.712 local terms energy: -168.367004 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -442.291447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.291447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.291447 (E_RNA) where: Base-Base interactions energy: -304.050 where: short stacking energy: -127.231 Base-Backbone interact. energy: -0.817 local terms energy: -137.424235 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -29.083 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: 20 Temperature: 1.000000 Total energy: -467.003914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.003914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.003914 (E_RNA) where: Base-Base interactions energy: -325.403 where: short stacking energy: -152.872 Base-Backbone interact. energy: 1.039 local terms energy: -142.640438 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -38.923 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: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -391.504396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.504396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.504396 (E_RNA) where: Base-Base interactions energy: -243.973 where: short stacking energy: -124.333 Base-Backbone interact. energy: -2.654 local terms energy: -144.877246 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -327.667065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.667065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.667065 (E_RNA) where: Base-Base interactions energy: -214.852 where: short stacking energy: -98.956 Base-Backbone interact. energy: 0.402 local terms energy: -113.217283 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -15.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -277.118828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.118828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.118828 (E_RNA) where: Base-Base interactions energy: -168.588 where: short stacking energy: -67.518 Base-Backbone interact. energy: -0.768 local terms energy: -107.763149 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -6.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -183.882182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.882182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.882182 (E_RNA) where: Base-Base interactions energy: -72.735 where: short stacking energy: -57.627 Base-Backbone interact. energy: -0.355 local terms energy: -110.792093 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -6.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -167.251132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.251132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.251132 (E_RNA) where: Base-Base interactions energy: -58.287 where: short stacking energy: -53.727 Base-Backbone interact. energy: -0.269 local terms energy: -108.695047 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -5.189 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: 20 Temperature: 1.300000 Total energy: -175.440749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.440749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.440749 (E_RNA) where: Base-Base interactions energy: -92.388 where: short stacking energy: -46.519 Base-Backbone interact. energy: -0.541 local terms energy: -82.511938 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: 3.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -141.929673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.929673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.929673 (E_RNA) where: Base-Base interactions energy: -41.777 where: short stacking energy: -36.780 Base-Backbone interact. energy: -0.423 local terms energy: -99.729305 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: 3.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -502.912706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.912706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.912706 (E_RNA) where: Base-Base interactions energy: -345.408 where: short stacking energy: -154.604 Base-Backbone interact. energy: -0.115 local terms energy: -157.390276 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -476.202979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.202979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.202979 (E_RNA) where: Base-Base interactions energy: -327.660 where: short stacking energy: -147.288 Base-Backbone interact. energy: -0.663 local terms energy: -147.880451 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -32.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -429.726395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.726395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.726395 (E_RNA) where: Base-Base interactions energy: -291.237 where: short stacking energy: -129.301 Base-Backbone interact. energy: -1.576 local terms energy: -136.912688 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -27.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -345.990518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.990518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.990518 (E_RNA) where: Base-Base interactions energy: -216.284 where: short stacking energy: -104.862 Base-Backbone interact. energy: -0.681 local terms energy: -129.025033 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -24.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -410.411405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.411405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.411405 (E_RNA) where: Base-Base interactions energy: -272.665 where: short stacking energy: -114.272 Base-Backbone interact. energy: -0.823 local terms energy: -136.923261 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -29.526 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: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -310.709341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.709341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.709341 (E_RNA) where: Base-Base interactions energy: -189.014 where: short stacking energy: -90.724 Base-Backbone interact. energy: -0.443 local terms energy: -121.251882 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -17.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -180.075475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.075475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.075475 (E_RNA) where: Base-Base interactions energy: -72.458 where: short stacking energy: -65.568 Base-Backbone interact. energy: 0.763 local terms energy: -108.380778 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -10.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -152.422247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.422247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.422247 (E_RNA) where: Base-Base interactions energy: -51.620 where: short stacking energy: -51.176 Base-Backbone interact. energy: -0.004 local terms energy: -100.798433 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -9.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -193.411409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.411409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.411409 (E_RNA) where: Base-Base interactions energy: -100.530 where: short stacking energy: -54.496 Base-Backbone interact. energy: -0.318 local terms energy: -92.562763 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -3.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -149.466637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.466637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.466637 (E_RNA) where: Base-Base interactions energy: -65.107 where: short stacking energy: -58.969 Base-Backbone interact. energy: -0.180 local terms energy: -84.179872 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -17.069 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: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -513.956555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.956555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.956555 (E_RNA) where: Base-Base interactions energy: -351.245 where: short stacking energy: -156.397 Base-Backbone interact. energy: -0.954 local terms energy: -161.757945 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -46.637 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: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -462.879467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.879467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.879467 (E_RNA) where: Base-Base interactions energy: -324.866 where: short stacking energy: -146.728 Base-Backbone interact. energy: -0.473 local terms energy: -137.540307 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -431.090844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.090844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.090844 (E_RNA) where: Base-Base interactions energy: -303.902 where: short stacking energy: -139.905 Base-Backbone interact. energy: -1.128 local terms energy: -126.061089 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -29.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -355.281942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.281942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.281942 (E_RNA) where: Base-Base interactions energy: -225.593 where: short stacking energy: -123.677 Base-Backbone interact. energy: -0.634 local terms energy: -129.054377 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -29.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -421.303840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.303840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.303840 (E_RNA) where: Base-Base interactions energy: -285.415 where: short stacking energy: -117.985 Base-Backbone interact. energy: -2.106 local terms energy: -133.783099 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -27.372 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: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -324.517971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.517971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.517971 (E_RNA) where: Base-Base interactions energy: -208.260 where: short stacking energy: -92.111 Base-Backbone interact. energy: -1.281 local terms energy: -114.977286 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -17.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -231.139706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.139706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.139706 (E_RNA) where: Base-Base interactions energy: -120.418 where: short stacking energy: -84.602 Base-Backbone interact. energy: -1.802 local terms energy: -108.919728 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -15.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -155.214186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.214186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.214186 (E_RNA) where: Base-Base interactions energy: -70.681 where: short stacking energy: -48.645 Base-Backbone interact. energy: -0.497 local terms energy: -84.036449 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -1.611 tors. eta vs tors. theta energy: -3.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -153.838338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.838338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.838338 (E_RNA) where: Base-Base interactions energy: -54.631 where: short stacking energy: -53.841 Base-Backbone interact. energy: -0.604 local terms energy: -98.603320 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -6.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -160.613859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.613859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.613859 (E_RNA) where: Base-Base interactions energy: -75.280 where: short stacking energy: -57.025 Base-Backbone interact. energy: -0.208 local terms energy: -85.126087 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -18.168 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: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -530.720453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.720453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.720453 (E_RNA) where: Base-Base interactions energy: -367.956 where: short stacking energy: -158.896 Base-Backbone interact. energy: -0.116 local terms energy: -162.648474 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -45.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -465.937603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.937603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.937603 (E_RNA) where: Base-Base interactions energy: -315.396 where: short stacking energy: -138.682 Base-Backbone interact. energy: -0.716 local terms energy: -149.825068 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -443.359853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.359853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.359853 (E_RNA) where: Base-Base interactions energy: -298.007 where: short stacking energy: -137.699 Base-Backbone interact. energy: 0.304 local terms energy: -145.656180 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -34.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -434.158312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.158312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.158312 (E_RNA) where: Base-Base interactions energy: -296.212 where: short stacking energy: -111.235 Base-Backbone interact. energy: -1.019 local terms energy: -136.927338 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -30.404 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: 23 Temperature: 1.100000 Total energy: -354.374775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.374775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.374775 (E_RNA) where: Base-Base interactions energy: -238.370 where: short stacking energy: -94.803 Base-Backbone interact. energy: -0.714 local terms energy: -115.291463 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -10.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -352.736570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.736570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.736570 (E_RNA) where: Base-Base interactions energy: -222.891 where: short stacking energy: -107.357 Base-Backbone interact. energy: -1.792 local terms energy: -128.053231 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -28.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -223.715629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.715629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.715629 (E_RNA) where: Base-Base interactions energy: -116.268 where: short stacking energy: -72.715 Base-Backbone interact. energy: -0.151 local terms energy: -107.296262 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -8.952 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: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -164.073378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.073378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.073378 (E_RNA) where: Base-Base interactions energy: -62.470 where: short stacking energy: -59.318 Base-Backbone interact. energy: -0.173 local terms energy: -101.430212 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -4.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -167.968058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.968058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.968058 (E_RNA) where: Base-Base interactions energy: -70.706 where: short stacking energy: -50.452 Base-Backbone interact. energy: 1.691 local terms energy: -98.953399 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -7.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -158.854333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.854333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.854333 (E_RNA) where: Base-Base interactions energy: -65.109 where: short stacking energy: -62.935 Base-Backbone interact. energy: -0.097 local terms energy: -93.648776 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -11.676 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -12.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -527.612565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.612565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.612565 (E_RNA) where: Base-Base interactions energy: -370.502 where: short stacking energy: -150.883 Base-Backbone interact. energy: -0.189 local terms energy: -156.921490 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -473.868757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.868757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.868757 (E_RNA) where: Base-Base interactions energy: -309.232 where: short stacking energy: -139.300 Base-Backbone interact. energy: -1.237 local terms energy: -163.399776 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -36.523 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -36.188 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: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -431.901290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.901290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.901290 (E_RNA) where: Base-Base interactions energy: -284.678 where: short stacking energy: -125.793 Base-Backbone interact. energy: 2.614 local terms energy: -149.836710 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -33.006 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: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -418.947214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.947214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.947214 (E_RNA) where: Base-Base interactions energy: -274.690 where: short stacking energy: -124.815 Base-Backbone interact. energy: -0.936 local terms energy: -143.321516 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -29.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -366.208620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.208620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.208620 (E_RNA) where: Base-Base interactions energy: -245.840 where: short stacking energy: -99.893 Base-Backbone interact. energy: -0.784 local terms energy: -119.585144 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -23.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -348.992974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.992974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.992974 (E_RNA) where: Base-Base interactions energy: -238.226 where: short stacking energy: -87.362 Base-Backbone interact. energy: -0.713 local terms energy: -110.054438 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -17.096 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: 24 Temperature: 1.200000 Total energy: -233.069695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.069695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.069695 (E_RNA) where: Base-Base interactions energy: -129.951 where: short stacking energy: -73.288 Base-Backbone interact. energy: 1.375 local terms energy: -104.493808 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -7.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -163.905875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.905875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.905875 (E_RNA) where: Base-Base interactions energy: -66.256 where: short stacking energy: -64.883 Base-Backbone interact. energy: -1.031 local terms energy: -96.618447 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -19.332 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: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -155.317122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.317122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.317122 (E_RNA) where: Base-Base interactions energy: -62.391 where: short stacking energy: -43.288 Base-Backbone interact. energy: -1.423 local terms energy: -91.503578 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: 4.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -155.045192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.045192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.045192 (E_RNA) where: Base-Base interactions energy: -47.045 where: short stacking energy: -46.615 Base-Backbone interact. energy: -0.118 local terms energy: -107.881439 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -4.339 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: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -524.874971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.874971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.874971 (E_RNA) where: Base-Base interactions energy: -360.180 where: short stacking energy: -151.794 Base-Backbone interact. energy: -0.788 local terms energy: -163.907043 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -46.517 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: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -461.608355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.608355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.608355 (E_RNA) where: Base-Base interactions energy: -316.674 where: short stacking energy: -131.114 Base-Backbone interact. energy: 0.067 local terms energy: -145.001233 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -403.302128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.302128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.302128 (E_RNA) where: Base-Base interactions energy: -263.804 where: short stacking energy: -106.012 Base-Backbone interact. energy: -1.562 local terms energy: -137.935374 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -432.598362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.598362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.598362 (E_RNA) where: Base-Base interactions energy: -281.683 where: short stacking energy: -139.006 Base-Backbone interact. energy: -0.879 local terms energy: -150.035713 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -380.436684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.436684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.436684 (E_RNA) where: Base-Base interactions energy: -242.005 where: short stacking energy: -117.862 Base-Backbone interact. energy: -1.492 local terms energy: -136.939850 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -25.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -326.893157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.893157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.893157 (E_RNA) where: Base-Base interactions energy: -212.324 where: short stacking energy: -99.248 Base-Backbone interact. energy: 1.152 local terms energy: -115.720498 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -12.900 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: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -186.094531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.094531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.094531 (E_RNA) where: Base-Base interactions energy: -81.256 where: short stacking energy: -66.070 Base-Backbone interact. energy: -1.575 local terms energy: -103.264014 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -8.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -181.895081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.895081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.895081 (E_RNA) where: Base-Base interactions energy: -86.809 where: short stacking energy: -60.479 Base-Backbone interact. energy: -0.662 local terms energy: -94.424159 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -9.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -216.641610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.641610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.641610 (E_RNA) where: Base-Base interactions energy: -122.529 where: short stacking energy: -61.984 Base-Backbone interact. energy: -0.307 local terms energy: -93.805351 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -4.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -155.501535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.501535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.501535 (E_RNA) where: Base-Base interactions energy: -66.592 where: short stacking energy: -53.412 Base-Backbone interact. energy: -0.225 local terms energy: -88.685151 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -4.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -528.269045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.269045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.269045 (E_RNA) where: Base-Base interactions energy: -361.742 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.739 local terms energy: -165.788790 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -471.677161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.677161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.677161 (E_RNA) where: Base-Base interactions energy: -319.198 where: short stacking energy: -148.795 Base-Backbone interact. energy: -0.671 local terms energy: -151.807541 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -460.461470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.461470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.461470 (E_RNA) where: Base-Base interactions energy: -313.471 where: short stacking energy: -144.318 Base-Backbone interact. energy: 3.260 local terms energy: -150.249781 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -398.987672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.987672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.987672 (E_RNA) where: Base-Base interactions energy: -269.182 where: short stacking energy: -122.660 Base-Backbone interact. energy: 0.626 local terms energy: -130.431794 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -31.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -376.186624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.186624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.186624 (E_RNA) where: Base-Base interactions energy: -242.008 where: short stacking energy: -108.629 Base-Backbone interact. energy: -2.643 local terms energy: -131.534955 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -27.699 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: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -336.370228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.370228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.370228 (E_RNA) where: Base-Base interactions energy: -216.400 where: short stacking energy: -111.127 Base-Backbone interact. energy: 0.284 local terms energy: -120.254745 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -24.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -185.914403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.914403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.914403 (E_RNA) where: Base-Base interactions energy: -78.827 where: short stacking energy: -70.504 Base-Backbone interact. energy: 1.831 local terms energy: -108.917732 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -8.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -188.699297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.699297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.699297 (E_RNA) where: Base-Base interactions energy: -81.509 where: short stacking energy: -75.290 Base-Backbone interact. energy: -0.249 local terms energy: -106.940656 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -10.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -164.504512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.504512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.504512 (E_RNA) where: Base-Base interactions energy: -66.848 where: short stacking energy: -62.382 Base-Backbone interact. energy: -0.353 local terms energy: -97.304036 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -11.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -170.332176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.332176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.332176 (E_RNA) where: Base-Base interactions energy: -92.344 where: short stacking energy: -60.846 Base-Backbone interact. energy: -1.106 local terms energy: -76.882245 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -7.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -522.677102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.677102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.677102 (E_RNA) where: Base-Base interactions energy: -358.915 where: short stacking energy: -162.442 Base-Backbone interact. energy: -0.735 local terms energy: -163.027518 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -460.193017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.193017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.193017 (E_RNA) where: Base-Base interactions energy: -313.542 where: short stacking energy: -153.891 Base-Backbone interact. energy: -0.039 local terms energy: -146.611626 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -454.874709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.874709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.874709 (E_RNA) where: Base-Base interactions energy: -318.764 where: short stacking energy: -141.009 Base-Backbone interact. energy: -0.805 local terms energy: -135.305633 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -33.318 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: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -399.900499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.900499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.900499 (E_RNA) where: Base-Base interactions energy: -273.093 where: short stacking energy: -149.819 Base-Backbone interact. energy: -0.389 local terms energy: -126.418790 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -28.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -365.439454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.439454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.439454 (E_RNA) where: Base-Base interactions energy: -234.785 where: short stacking energy: -118.280 Base-Backbone interact. energy: -0.707 local terms energy: -129.947702 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -25.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -336.694549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.694549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.694549 (E_RNA) where: Base-Base interactions energy: -223.841 where: short stacking energy: -114.955 Base-Backbone interact. energy: 0.256 local terms energy: -113.109309 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -21.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -172.321964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.321964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.321964 (E_RNA) where: Base-Base interactions energy: -67.143 where: short stacking energy: -62.970 Base-Backbone interact. energy: -0.421 local terms energy: -104.757234 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -3.902 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: 27 Temperature: 1.250000 Total energy: -150.051283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.051283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.051283 (E_RNA) where: Base-Base interactions energy: -59.812 where: short stacking energy: -53.810 Base-Backbone interact. energy: -0.244 local terms energy: -89.995662 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -6.216 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: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -147.274509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.274509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.274509 (E_RNA) where: Base-Base interactions energy: -60.041 where: short stacking energy: -58.652 Base-Backbone interact. energy: 0.332 local terms energy: -87.564933 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -1.544 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: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -131.096975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.096975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.096975 (E_RNA) where: Base-Base interactions energy: -41.396 where: short stacking energy: -34.774 Base-Backbone interact. energy: -0.057 local terms energy: -89.644447 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -0.506 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: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -519.610733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.610733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.610733 (E_RNA) where: Base-Base interactions energy: -358.127 where: short stacking energy: -145.931 Base-Backbone interact. energy: -0.123 local terms energy: -161.360583 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -473.934646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.934646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.934646 (E_RNA) where: Base-Base interactions energy: -325.888 where: short stacking energy: -145.472 Base-Backbone interact. energy: -0.137 local terms energy: -147.909294 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -41.199 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: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -475.393636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.393636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.393636 (E_RNA) where: Base-Base interactions energy: -324.695 where: short stacking energy: -136.115 Base-Backbone interact. energy: -0.875 local terms energy: -149.823859 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -37.074 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: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -411.684999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.684999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.684999 (E_RNA) where: Base-Base interactions energy: -268.042 where: short stacking energy: -125.563 Base-Backbone interact. energy: -2.162 local terms energy: -141.480754 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -393.582819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.582819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.582819 (E_RNA) where: Base-Base interactions energy: -264.903 where: short stacking energy: -114.087 Base-Backbone interact. energy: -1.284 local terms energy: -127.395724 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -26.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -349.020833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.020833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.020833 (E_RNA) where: Base-Base interactions energy: -229.282 where: short stacking energy: -100.159 Base-Backbone interact. energy: 0.257 local terms energy: -119.995176 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -17.391 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: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -198.667869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.667869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.667869 (E_RNA) where: Base-Base interactions energy: -88.622 where: short stacking energy: -80.267 Base-Backbone interact. energy: -0.721 local terms energy: -109.324931 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -11.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -170.115437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.115437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.115437 (E_RNA) where: Base-Base interactions energy: -59.025 where: short stacking energy: -58.909 Base-Backbone interact. energy: -0.157 local terms energy: -110.934129 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -15.093 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: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -149.923837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.923837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.923837 (E_RNA) where: Base-Base interactions energy: -56.565 where: short stacking energy: -52.048 Base-Backbone interact. energy: -0.532 local terms energy: -92.826693 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: 4.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -153.696656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.696656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.696656 (E_RNA) where: Base-Base interactions energy: -66.113 where: short stacking energy: -55.344 Base-Backbone interact. energy: -0.087 local terms energy: -87.496894 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -8.814 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -5.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -528.845049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.845049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.845049 (E_RNA) where: Base-Base interactions energy: -373.948 where: short stacking energy: -160.922 Base-Backbone interact. energy: -0.010 local terms energy: -154.886131 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -482.801623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.801623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.801623 (E_RNA) where: Base-Base interactions energy: -323.720 where: short stacking energy: -140.738 Base-Backbone interact. energy: -0.493 local terms energy: -158.588655 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -23.850 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: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -476.421522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.421522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.421522 (E_RNA) where: Base-Base interactions energy: -328.549 where: short stacking energy: -149.082 Base-Backbone interact. energy: -0.069 local terms energy: -147.804009 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -418.144095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.144095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.144095 (E_RNA) where: Base-Base interactions energy: -265.432 where: short stacking energy: -126.579 Base-Backbone interact. energy: -2.588 local terms energy: -150.124725 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -392.393637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.393637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.393637 (E_RNA) where: Base-Base interactions energy: -256.863 where: short stacking energy: -102.118 Base-Backbone interact. energy: -1.012 local terms energy: -134.518539 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -380.133951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.133951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.133951 (E_RNA) where: Base-Base interactions energy: -252.170 where: short stacking energy: -136.463 Base-Backbone interact. energy: -0.143 local terms energy: -127.820716 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -33.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -199.510374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.510374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.510374 (E_RNA) where: Base-Base interactions energy: -98.261 where: short stacking energy: -63.174 Base-Backbone interact. energy: -0.338 local terms energy: -100.911286 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -14.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -189.286263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.286263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.286263 (E_RNA) where: Base-Base interactions energy: -92.681 where: short stacking energy: -53.479 Base-Backbone interact. energy: 0.772 local terms energy: -97.376943 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -3.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -147.203659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.203659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.203659 (E_RNA) where: Base-Base interactions energy: -58.539 where: short stacking energy: -54.213 Base-Backbone interact. energy: -0.247 local terms energy: -88.417637 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: 2.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -154.748779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.748779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.748779 (E_RNA) where: Base-Base interactions energy: -56.921 where: short stacking energy: -53.611 Base-Backbone interact. energy: 0.863 local terms energy: -98.691048 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -8.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -538.759634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.759634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.759634 (E_RNA) where: Base-Base interactions energy: -376.149 where: short stacking energy: -166.661 Base-Backbone interact. energy: -0.029 local terms energy: -162.582360 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -465.587130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.587130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.587130 (E_RNA) where: Base-Base interactions energy: -322.303 where: short stacking energy: -146.041 Base-Backbone interact. energy: -0.723 local terms energy: -142.561202 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -484.716366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.716366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.716366 (E_RNA) where: Base-Base interactions energy: -333.359 where: short stacking energy: -150.969 Base-Backbone interact. energy: -1.481 local terms energy: -149.875898 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -401.677467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.677467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.677467 (E_RNA) where: Base-Base interactions energy: -256.651 where: short stacking energy: -137.548 Base-Backbone interact. energy: -0.112 local terms energy: -144.914671 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -36.381 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: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -397.276407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.276407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.276407 (E_RNA) where: Base-Base interactions energy: -278.321 where: short stacking energy: -134.997 Base-Backbone interact. energy: 0.001 local terms energy: -118.955848 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -28.825 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: 30 Temperature: 1.150000 Total energy: -335.942728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.942728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.942728 (E_RNA) where: Base-Base interactions energy: -217.752 where: short stacking energy: -93.480 Base-Backbone interact. energy: -1.175 local terms energy: -117.015011 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -23.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -183.292803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.292803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.292803 (E_RNA) where: Base-Base interactions energy: -69.334 where: short stacking energy: -67.072 Base-Backbone interact. energy: -0.270 local terms energy: -113.688477 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -14.384 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: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -172.334453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.334453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.334453 (E_RNA) where: Base-Base interactions energy: -92.358 where: short stacking energy: -56.937 Base-Backbone interact. energy: 3.833 local terms energy: -83.808586 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: 5.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -158.080036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.080036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.080036 (E_RNA) where: Base-Base interactions energy: -50.339 where: short stacking energy: -49.163 Base-Backbone interact. energy: 0.092 local terms energy: -107.832956 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -14.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -153.019459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.019459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.019459 (E_RNA) where: Base-Base interactions energy: -57.724 where: short stacking energy: -43.115 Base-Backbone interact. energy: -0.674 local terms energy: -94.621482 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -4.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -525.699047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.699047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.699047 (E_RNA) where: Base-Base interactions energy: -358.421 where: short stacking energy: -146.806 Base-Backbone interact. energy: -1.204 local terms energy: -166.073605 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -495.109582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.109582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.109582 (E_RNA) where: Base-Base interactions energy: -341.974 where: short stacking energy: -143.757 Base-Backbone interact. energy: 0.432 local terms energy: -153.567082 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -464.786644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.786644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.786644 (E_RNA) where: Base-Base interactions energy: -309.590 where: short stacking energy: -141.586 Base-Backbone interact. energy: -0.089 local terms energy: -155.107964 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -400.038601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.038601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.038601 (E_RNA) where: Base-Base interactions energy: -269.771 where: short stacking energy: -136.548 Base-Backbone interact. energy: -0.063 local terms energy: -130.204872 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -29.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -387.010808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.010808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.010808 (E_RNA) where: Base-Base interactions energy: -264.233 where: short stacking energy: -127.603 Base-Backbone interact. energy: -0.639 local terms energy: -122.138412 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -28.953 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: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -304.331065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.331065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.331065 (E_RNA) where: Base-Base interactions energy: -184.278 where: short stacking energy: -100.464 Base-Backbone interact. energy: -0.494 local terms energy: -119.558635 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -16.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -182.292526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.292526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.292526 (E_RNA) where: Base-Base interactions energy: -76.290 where: short stacking energy: -54.327 Base-Backbone interact. energy: -0.675 local terms energy: -105.327334 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -2.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -191.401601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.401601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.401601 (E_RNA) where: Base-Base interactions energy: -107.057 where: short stacking energy: -56.436 Base-Backbone interact. energy: -0.072 local terms energy: -84.271768 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -4.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -152.536397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.536397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.536397 (E_RNA) where: Base-Base interactions energy: -84.603 where: short stacking energy: -68.846 Base-Backbone interact. energy: 2.805 local terms energy: -70.738934 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -8.085 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: 0.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -156.873255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.873255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.873255 (E_RNA) where: Base-Base interactions energy: -58.738 where: short stacking energy: -55.747 Base-Backbone interact. energy: 1.659 local terms energy: -99.794128 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -11.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -511.321039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.321039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.321039 (E_RNA) where: Base-Base interactions energy: -352.936 where: short stacking energy: -154.506 Base-Backbone interact. energy: 1.176 local terms energy: -159.561375 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -23.443 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: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -509.265143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.265143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.265143 (E_RNA) where: Base-Base interactions energy: -358.751 where: short stacking energy: -151.640 Base-Backbone interact. energy: -0.073 local terms energy: -150.441524 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -394.082022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.082022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.082022 (E_RNA) where: Base-Base interactions energy: -269.316 where: short stacking energy: -122.487 Base-Backbone interact. energy: -0.930 local terms energy: -123.835886 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -22.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -447.353585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.353585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.353585 (E_RNA) where: Base-Base interactions energy: -301.566 where: short stacking energy: -133.208 Base-Backbone interact. energy: -0.476 local terms energy: -145.310755 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -32.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -339.956813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.956813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.956813 (E_RNA) where: Base-Base interactions energy: -199.229 where: short stacking energy: -80.828 Base-Backbone interact. energy: -0.994 local terms energy: -139.734428 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -17.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -365.260312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.260312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.260312 (E_RNA) where: Base-Base interactions energy: -252.637 where: short stacking energy: -109.161 Base-Backbone interact. energy: -1.299 local terms energy: -111.324737 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -16.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -232.644503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.644503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.644503 (E_RNA) where: Base-Base interactions energy: -123.080 where: short stacking energy: -71.681 Base-Backbone interact. energy: -0.585 local terms energy: -108.979717 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -12.715 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: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -209.027877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.027877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.027877 (E_RNA) where: Base-Base interactions energy: -111.124 where: short stacking energy: -64.849 Base-Backbone interact. energy: -0.789 local terms energy: -97.115726 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -5.195 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: 32 Temperature: 1.300000 Total energy: -181.996248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.996248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.996248 (E_RNA) where: Base-Base interactions energy: -96.066 where: short stacking energy: -57.211 Base-Backbone interact. energy: -0.959 local terms energy: -84.971930 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -4.877 tors. eta vs tors. theta energy: -13.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -153.367047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.367047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.367047 (E_RNA) where: Base-Base interactions energy: -53.569 where: short stacking energy: -36.673 Base-Backbone interact. energy: -0.459 local terms energy: -99.338132 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -6.373 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: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -512.850932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.850932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.850932 (E_RNA) where: Base-Base interactions energy: -358.372 where: short stacking energy: -137.497 Base-Backbone interact. energy: -3.078 local terms energy: -151.400961 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -503.523163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.523163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.523163 (E_RNA) where: Base-Base interactions energy: -348.752 where: short stacking energy: -149.055 Base-Backbone interact. energy: -0.018 local terms energy: -154.753027 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -407.601534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.601534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.601534 (E_RNA) where: Base-Base interactions energy: -281.223 where: short stacking energy: -112.838 Base-Backbone interact. energy: 1.525 local terms energy: -127.904382 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -25.058 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: 33 Temperature: 1.050000 Total energy: -437.492654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.492654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.492654 (E_RNA) where: Base-Base interactions energy: -293.563 where: short stacking energy: -134.958 Base-Backbone interact. energy: -0.746 local terms energy: -143.183478 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -29.447 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: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -322.567010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.567010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.567010 (E_RNA) where: Base-Base interactions energy: -196.478 where: short stacking energy: -85.834 Base-Backbone interact. energy: -0.357 local terms energy: -125.732147 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -16.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -376.900951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.900951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.900951 (E_RNA) where: Base-Base interactions energy: -242.780 where: short stacking energy: -122.907 Base-Backbone interact. energy: -1.492 local terms energy: -132.628785 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -28.046 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: 33 Temperature: 1.200000 Total energy: -258.889227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.889227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.889227 (E_RNA) where: Base-Base interactions energy: -146.754 where: short stacking energy: -86.375 Base-Backbone interact. energy: 0.227 local terms energy: -112.362605 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -19.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -209.205202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.205202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.205202 (E_RNA) where: Base-Base interactions energy: -107.919 where: short stacking energy: -65.152 Base-Backbone interact. energy: -0.698 local terms energy: -100.588399 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -7.497 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: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -154.252299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.252299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.252299 (E_RNA) where: Base-Base interactions energy: -66.411 where: short stacking energy: -54.932 Base-Backbone interact. energy: -0.513 local terms energy: -87.328929 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: 3.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -145.200112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.200112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.200112 (E_RNA) where: Base-Base interactions energy: -53.423 where: short stacking energy: -46.062 Base-Backbone interact. energy: -1.344 local terms energy: -90.432804 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -3.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -520.914739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.914739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.914739 (E_RNA) where: Base-Base interactions energy: -363.484 where: short stacking energy: -153.693 Base-Backbone interact. energy: -0.324 local terms energy: -157.106938 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -507.705013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.705013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.705013 (E_RNA) where: Base-Base interactions energy: -354.210 where: short stacking energy: -155.610 Base-Backbone interact. energy: -0.117 local terms energy: -153.378343 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -43.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -455.261749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.261749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.261749 (E_RNA) where: Base-Base interactions energy: -313.175 where: short stacking energy: -139.847 Base-Backbone interact. energy: -0.860 local terms energy: -141.227083 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -30.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -428.483838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.483838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.483838 (E_RNA) where: Base-Base interactions energy: -294.834 where: short stacking energy: -142.491 Base-Backbone interact. energy: 4.426 local terms energy: -138.076601 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -379.703949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.703949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.703949 (E_RNA) where: Base-Base interactions energy: -248.896 where: short stacking energy: -117.789 Base-Backbone interact. energy: -1.398 local terms energy: -129.410667 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -309.975774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.975774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.975774 (E_RNA) where: Base-Base interactions energy: -186.350 where: short stacking energy: -106.595 Base-Backbone interact. energy: 0.517 local terms energy: -124.143234 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -26.145 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: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -269.494777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.494777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.494777 (E_RNA) where: Base-Base interactions energy: -156.250 where: short stacking energy: -92.507 Base-Backbone interact. energy: -0.416 local terms energy: -112.828265 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -199.540429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.540429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.540429 (E_RNA) where: Base-Base interactions energy: -109.165 where: short stacking energy: -77.127 Base-Backbone interact. energy: 6.039 local terms energy: -96.414396 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -4.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -152.774365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.774365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.774365 (E_RNA) where: Base-Base interactions energy: -57.067 where: short stacking energy: -53.884 Base-Backbone interact. energy: -0.632 local terms energy: -95.075597 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -2.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -143.536170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.536170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.536170 (E_RNA) where: Base-Base interactions energy: -59.026 where: short stacking energy: -46.409 Base-Backbone interact. energy: 0.510 local terms energy: -85.019998 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -3.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -526.078897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.078897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.078897 (E_RNA) where: Base-Base interactions energy: -364.789 where: short stacking energy: -155.994 Base-Backbone interact. energy: -0.209 local terms energy: -161.080893 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -514.230256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.230256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.230256 (E_RNA) where: Base-Base interactions energy: -354.099 where: short stacking energy: -161.930 Base-Backbone interact. energy: 1.392 local terms energy: -161.522523 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -443.966129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.966129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.966129 (E_RNA) where: Base-Base interactions energy: -303.944 where: short stacking energy: -131.970 Base-Backbone interact. energy: -0.422 local terms energy: -139.599788 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -30.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -420.093804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.093804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.093804 (E_RNA) where: Base-Base interactions energy: -272.279 where: short stacking energy: -117.578 Base-Backbone interact. energy: 0.563 local terms energy: -148.378041 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -35.709 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: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -356.321137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.321137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.321137 (E_RNA) where: Base-Base interactions energy: -240.995 where: short stacking energy: -113.203 Base-Backbone interact. energy: -0.908 local terms energy: -114.418477 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -19.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -322.108668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.108668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.108668 (E_RNA) where: Base-Base interactions energy: -206.842 where: short stacking energy: -82.153 Base-Backbone interact. energy: 2.592 local terms energy: -117.858505 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -9.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -224.841934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.841934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.841934 (E_RNA) where: Base-Base interactions energy: -128.024 where: short stacking energy: -59.963 Base-Backbone interact. energy: -0.368 local terms energy: -96.450013 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -1.994 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: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -194.220980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.220980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.220980 (E_RNA) where: Base-Base interactions energy: -98.077 where: short stacking energy: -56.734 Base-Backbone interact. energy: -0.780 local terms energy: -95.363471 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -0.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -143.721481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.721481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.721481 (E_RNA) where: Base-Base interactions energy: -52.770 where: short stacking energy: -52.770 Base-Backbone interact. energy: 0.103 local terms energy: -91.054235 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -1.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -153.279568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.279568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.279568 (E_RNA) where: Base-Base interactions energy: -66.325 where: short stacking energy: -41.328 Base-Backbone interact. energy: 0.488 local terms energy: -87.442196 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -7.710 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: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -517.696756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.696756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.696756 (E_RNA) where: Base-Base interactions energy: -366.128 where: short stacking energy: -162.024 Base-Backbone interact. energy: -0.311 local terms energy: -151.257898 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -42.368 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: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -496.279311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.279311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.279311 (E_RNA) where: Base-Base interactions energy: -350.895 where: short stacking energy: -151.575 Base-Backbone interact. energy: -0.193 local terms energy: -145.190522 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -434.613808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.613808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.613808 (E_RNA) where: Base-Base interactions energy: -286.524 where: short stacking energy: -131.221 Base-Backbone interact. energy: -0.220 local terms energy: -147.869207 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -33.582 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: 36 Temperature: 1.050000 Total energy: -458.626623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.626623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.626623 (E_RNA) where: Base-Base interactions energy: -322.620 where: short stacking energy: -142.091 Base-Backbone interact. energy: -0.163 local terms energy: -135.843777 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -33.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -355.568041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.568041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.568041 (E_RNA) where: Base-Base interactions energy: -213.663 where: short stacking energy: -94.932 Base-Backbone interact. energy: -2.047 local terms energy: -139.858494 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -24.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -310.773625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.773625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.773625 (E_RNA) where: Base-Base interactions energy: -196.508 where: short stacking energy: -91.383 Base-Backbone interact. energy: -0.451 local terms energy: -113.814459 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -15.952 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: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -229.207790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.207790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.207790 (E_RNA) where: Base-Base interactions energy: -105.768 where: short stacking energy: -61.315 Base-Backbone interact. energy: 1.877 local terms energy: -125.317248 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -222.688746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.688746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.688746 (E_RNA) where: Base-Base interactions energy: -127.808 where: short stacking energy: -61.385 Base-Backbone interact. energy: -0.765 local terms energy: -94.115159 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -7.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -170.921434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.921434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.921434 (E_RNA) where: Base-Base interactions energy: -87.239 where: short stacking energy: -50.722 Base-Backbone interact. energy: -0.316 local terms energy: -83.366402 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -3.427 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: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -158.425463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.425463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.425463 (E_RNA) where: Base-Base interactions energy: -73.381 where: short stacking energy: -66.517 Base-Backbone interact. energy: -0.559 local terms energy: -84.485450 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -4.539 tors. eta vs tors. theta energy: -8.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -521.144896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.144896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.144896 (E_RNA) where: Base-Base interactions energy: -368.033 where: short stacking energy: -146.609 Base-Backbone interact. energy: -0.424 local terms energy: -152.687467 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -38.649 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: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -501.630159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.630159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.630159 (E_RNA) where: Base-Base interactions energy: -341.301 where: short stacking energy: -152.713 Base-Backbone interact. energy: -1.268 local terms energy: -159.060579 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -40.261 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: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -428.144474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.144474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.144474 (E_RNA) where: Base-Base interactions energy: -297.463 where: short stacking energy: -110.354 Base-Backbone interact. energy: -0.770 local terms energy: -129.911393 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -28.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -456.459295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.459295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.459295 (E_RNA) where: Base-Base interactions energy: -305.996 where: short stacking energy: -135.886 Base-Backbone interact. energy: -1.107 local terms energy: -149.355555 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -35.655 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: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -375.042206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.042206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.042206 (E_RNA) where: Base-Base interactions energy: -243.259 where: short stacking energy: -125.990 Base-Backbone interact. energy: -1.750 local terms energy: -130.033679 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -29.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -316.806262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.806262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.806262 (E_RNA) where: Base-Base interactions energy: -203.258 where: short stacking energy: -99.324 Base-Backbone interact. energy: -0.947 local terms energy: -112.601636 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -25.467 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: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -233.329703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.329703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.329703 (E_RNA) where: Base-Base interactions energy: -125.934 where: short stacking energy: -83.484 Base-Backbone interact. energy: -0.392 local terms energy: -107.003832 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -16.992 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: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -234.422836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.422836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.422836 (E_RNA) where: Base-Base interactions energy: -137.976 where: short stacking energy: -60.390 Base-Backbone interact. energy: -0.944 local terms energy: -95.502728 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -8.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -144.967003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.967003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.967003 (E_RNA) where: Base-Base interactions energy: -62.591 where: short stacking energy: -43.111 Base-Backbone interact. energy: -0.757 local terms energy: -81.619136 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: 1.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -129.957143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.957143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.957143 (E_RNA) where: Base-Base interactions energy: -47.051 where: short stacking energy: -32.556 Base-Backbone interact. energy: -0.917 local terms energy: -81.989865 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: 2.419 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: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -521.443134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.443134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.443134 (E_RNA) where: Base-Base interactions energy: -364.476 where: short stacking energy: -150.639 Base-Backbone interact. energy: -1.071 local terms energy: -155.895985 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -497.179850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.179850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.179850 (E_RNA) where: Base-Base interactions energy: -339.749 where: short stacking energy: -157.762 Base-Backbone interact. energy: -0.133 local terms energy: -157.298075 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -467.769768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.769768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.769768 (E_RNA) where: Base-Base interactions energy: -318.594 where: short stacking energy: -142.950 Base-Backbone interact. energy: -0.952 local terms energy: -148.223952 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -38.184 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: 38 Temperature: 1.050000 Total energy: -423.686924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.686924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.686924 (E_RNA) where: Base-Base interactions energy: -289.115 where: short stacking energy: -117.798 Base-Backbone interact. energy: -0.065 local terms energy: -134.507473 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -28.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -383.554215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.554215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.554215 (E_RNA) where: Base-Base interactions energy: -257.472 where: short stacking energy: -127.944 Base-Backbone interact. energy: -1.050 local terms energy: -125.032702 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -327.065157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.065157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.065157 (E_RNA) where: Base-Base interactions energy: -198.717 where: short stacking energy: -93.888 Base-Backbone interact. energy: -0.582 local terms energy: -127.765860 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -21.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -296.208700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.208700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.208700 (E_RNA) where: Base-Base interactions energy: -185.934 where: short stacking energy: -97.453 Base-Backbone interact. energy: -0.718 local terms energy: -109.556543 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -16.329 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: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -232.515027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.515027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.515027 (E_RNA) where: Base-Base interactions energy: -140.688 where: short stacking energy: -94.584 Base-Backbone interact. energy: 2.190 local terms energy: -94.017494 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -9.943 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: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -153.958017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.958017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.958017 (E_RNA) where: Base-Base interactions energy: -75.454 where: short stacking energy: -67.115 Base-Backbone interact. energy: -1.719 local terms energy: -76.785352 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -2.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -140.294725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.294725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.294725 (E_RNA) where: Base-Base interactions energy: -58.835 where: short stacking energy: -53.829 Base-Backbone interact. energy: -0.889 local terms energy: -80.570975 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -13.699 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: 5.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -527.473683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.473683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.473683 (E_RNA) where: Base-Base interactions energy: -370.056 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.124 local terms energy: -157.293397 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -43.369 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: 39 Temperature: 0.950000 Total energy: -494.120651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.120651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.120651 (E_RNA) where: Base-Base interactions energy: -333.439 where: short stacking energy: -154.402 Base-Backbone interact. energy: -0.424 local terms energy: -160.257688 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -473.700251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.700251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.700251 (E_RNA) where: Base-Base interactions energy: -328.833 where: short stacking energy: -153.838 Base-Backbone interact. energy: -0.428 local terms energy: -144.439424 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -20.717 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: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -390.015744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.015744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.015744 (E_RNA) where: Base-Base interactions energy: -254.720 where: short stacking energy: -118.133 Base-Backbone interact. energy: -1.135 local terms energy: -134.160854 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -28.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -400.301367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.301367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.301367 (E_RNA) where: Base-Base interactions energy: -255.312 where: short stacking energy: -109.804 Base-Backbone interact. energy: 0.949 local terms energy: -145.937958 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -31.394 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: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -312.506624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.506624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.506624 (E_RNA) where: Base-Base interactions energy: -190.945 where: short stacking energy: -104.547 Base-Backbone interact. energy: -2.145 local terms energy: -119.416682 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -16.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -267.400491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.400491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.400491 (E_RNA) where: Base-Base interactions energy: -159.935 where: short stacking energy: -79.130 Base-Backbone interact. energy: -0.806 local terms energy: -106.659316 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -235.749345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.749345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.749345 (E_RNA) where: Base-Base interactions energy: -125.746 where: short stacking energy: -68.091 Base-Backbone interact. energy: -0.238 local terms energy: -109.766034 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -12.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -170.404282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.404282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.404282 (E_RNA) where: Base-Base interactions energy: -72.399 where: short stacking energy: -68.483 Base-Backbone interact. energy: 0.485 local terms energy: -98.489871 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -8.028 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: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -149.984166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.984166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.984166 (E_RNA) where: Base-Base interactions energy: -59.976 where: short stacking energy: -56.137 Base-Backbone interact. energy: 1.501 local terms energy: -91.509321 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -5.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -529.086259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.086259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.086259 (E_RNA) where: Base-Base interactions energy: -372.303 where: short stacking energy: -158.848 Base-Backbone interact. energy: -1.126 local terms energy: -155.656894 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -490.416500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.416500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.416500 (E_RNA) where: Base-Base interactions energy: -333.593 where: short stacking energy: -138.462 Base-Backbone interact. energy: -0.078 local terms energy: -156.745314 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -490.153330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.153330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.153330 (E_RNA) where: Base-Base interactions energy: -326.806 where: short stacking energy: -141.511 Base-Backbone interact. energy: -0.167 local terms energy: -163.180522 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -392.259686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.259686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.259686 (E_RNA) where: Base-Base interactions energy: -262.507 where: short stacking energy: -128.583 Base-Backbone interact. energy: -0.620 local terms energy: -129.132068 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -417.935615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.935615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.935615 (E_RNA) where: Base-Base interactions energy: -276.617 where: short stacking energy: -120.891 Base-Backbone interact. energy: -0.385 local terms energy: -140.933427 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -321.695994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.695994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.695994 (E_RNA) where: Base-Base interactions energy: -187.145 where: short stacking energy: -101.374 Base-Backbone interact. energy: -0.379 local terms energy: -134.171735 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -24.755 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: 40 Temperature: 1.200000 Total energy: -263.572796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.572796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.572796 (E_RNA) where: Base-Base interactions energy: -143.833 where: short stacking energy: -64.514 Base-Backbone interact. energy: -1.613 local terms energy: -118.127166 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -9.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -217.667774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.667774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.667774 (E_RNA) where: Base-Base interactions energy: -124.111 where: short stacking energy: -71.529 Base-Backbone interact. energy: 0.231 local terms energy: -93.787199 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -12.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -159.750898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.750898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.750898 (E_RNA) where: Base-Base interactions energy: -60.106 where: short stacking energy: -43.867 Base-Backbone interact. energy: -0.826 local terms energy: -98.818238 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -148.672407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.672407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.672407 (E_RNA) where: Base-Base interactions energy: -50.761 where: short stacking energy: -50.226 Base-Backbone interact. energy: 0.432 local terms energy: -98.343471 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -10.898 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: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -530.914224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.914224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.914224 (E_RNA) where: Base-Base interactions energy: -372.075 where: short stacking energy: -158.924 Base-Backbone interact. energy: -0.268 local terms energy: -158.571325 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -44.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -493.704716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.704716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.704716 (E_RNA) where: Base-Base interactions energy: -338.765 where: short stacking energy: -149.038 Base-Backbone interact. energy: -0.633 local terms energy: -154.306863 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -463.446882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.446882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.446882 (E_RNA) where: Base-Base interactions energy: -312.732 where: short stacking energy: -140.804 Base-Backbone interact. energy: -0.480 local terms energy: -150.235494 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -19.701 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: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -451.434446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.434446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.434446 (E_RNA) where: Base-Base interactions energy: -306.486 where: short stacking energy: -121.263 Base-Backbone interact. energy: -0.756 local terms energy: -144.191954 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -387.665445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.665445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.665445 (E_RNA) where: Base-Base interactions energy: -249.076 where: short stacking energy: -119.228 Base-Backbone interact. energy: 0.295 local terms energy: -138.884205 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -33.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -296.278203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.278203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.278203 (E_RNA) where: Base-Base interactions energy: -184.680 where: short stacking energy: -97.090 Base-Backbone interact. energy: 0.682 local terms energy: -112.280428 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -15.036 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: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -299.336831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.336831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.336831 (E_RNA) where: Base-Base interactions energy: -193.109 where: short stacking energy: -83.716 Base-Backbone interact. energy: -0.136 local terms energy: -106.091811 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -12.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -231.556263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.556263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.556263 (E_RNA) where: Base-Base interactions energy: -128.884 where: short stacking energy: -85.669 Base-Backbone interact. energy: 0.409 local terms energy: -103.081769 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -12.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -161.089211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.089211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.089211 (E_RNA) where: Base-Base interactions energy: -72.255 where: short stacking energy: -48.076 Base-Backbone interact. energy: -0.841 local terms energy: -87.993545 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: 1.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -141.916174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.916174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.916174 (E_RNA) where: Base-Base interactions energy: -47.796 where: short stacking energy: -44.816 Base-Backbone interact. energy: -0.236 local terms energy: -93.884361 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -2.412 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: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -532.724812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.724812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.724812 (E_RNA) where: Base-Base interactions energy: -368.350 where: short stacking energy: -156.165 Base-Backbone interact. energy: -0.246 local terms energy: -164.129059 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -42.743 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: 42 Temperature: 0.950000 Total energy: -493.753771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.753771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.753771 (E_RNA) where: Base-Base interactions energy: -338.521 where: short stacking energy: -144.615 Base-Backbone interact. energy: -0.575 local terms energy: -154.657591 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -461.769825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.769825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.769825 (E_RNA) where: Base-Base interactions energy: -311.698 where: short stacking energy: -141.767 Base-Backbone interact. energy: -0.174 local terms energy: -149.898223 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -37.112 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: 42 Temperature: 1.050000 Total energy: -452.318715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.318715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.318715 (E_RNA) where: Base-Base interactions energy: -309.070 where: short stacking energy: -130.348 Base-Backbone interact. energy: 0.699 local terms energy: -143.947877 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -376.235124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.235124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.235124 (E_RNA) where: Base-Base interactions energy: -249.514 where: short stacking energy: -120.587 Base-Backbone interact. energy: -1.632 local terms energy: -125.088585 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -26.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -303.852806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.852806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.852806 (E_RNA) where: Base-Base interactions energy: -190.302 where: short stacking energy: -109.924 Base-Backbone interact. energy: -0.044 local terms energy: -113.507149 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -14.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -295.902138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.902138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.902138 (E_RNA) where: Base-Base interactions energy: -191.493 where: short stacking energy: -91.223 Base-Backbone interact. energy: -0.045 local terms energy: -104.364253 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -14.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -232.845603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.845603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.845603 (E_RNA) where: Base-Base interactions energy: -133.125 where: short stacking energy: -80.364 Base-Backbone interact. energy: -0.750 local terms energy: -98.969927 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -6.870 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: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -155.848045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.848045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.848045 (E_RNA) where: Base-Base interactions energy: -64.428 where: short stacking energy: -64.428 Base-Backbone interact. energy: -1.830 local terms energy: -89.590000 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -9.789 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: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -146.586886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.586886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.586886 (E_RNA) where: Base-Base interactions energy: -42.752 where: short stacking energy: -40.925 Base-Backbone interact. energy: -0.441 local terms energy: -103.393507 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -2.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -542.321981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.321981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.321981 (E_RNA) where: Base-Base interactions energy: -377.487 where: short stacking energy: -158.528 Base-Backbone interact. energy: -0.306 local terms energy: -164.528829 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -480.463680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.463680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.463680 (E_RNA) where: Base-Base interactions energy: -324.682 where: short stacking energy: -142.028 Base-Backbone interact. energy: -0.527 local terms energy: -155.255120 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -497.359219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.359219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.359219 (E_RNA) where: Base-Base interactions energy: -337.534 where: short stacking energy: -143.396 Base-Backbone interact. energy: -0.014 local terms energy: -159.810601 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -424.852076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.852076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.852076 (E_RNA) where: Base-Base interactions energy: -286.404 where: short stacking energy: -115.079 Base-Backbone interact. energy: -0.570 local terms energy: -137.877452 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -364.826906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.826906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.826906 (E_RNA) where: Base-Base interactions energy: -246.368 where: short stacking energy: -126.661 Base-Backbone interact. energy: -0.338 local terms energy: -118.120108 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -29.238 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: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -325.340603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.340603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.340603 (E_RNA) where: Base-Base interactions energy: -220.883 where: short stacking energy: -112.970 Base-Backbone interact. energy: 0.463 local terms energy: -104.920362 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -18.755 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: 43 Temperature: 1.200000 Total energy: -285.525315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.525315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.525315 (E_RNA) where: Base-Base interactions energy: -178.693 where: short stacking energy: -92.176 Base-Backbone interact. energy: -0.788 local terms energy: -106.044117 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -12.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -232.716551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.716551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.716551 (E_RNA) where: Base-Base interactions energy: -118.373 where: short stacking energy: -75.630 Base-Backbone interact. energy: -0.329 local terms energy: -114.014449 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -14.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -158.523724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.523724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.523724 (E_RNA) where: Base-Base interactions energy: -64.289 where: short stacking energy: -40.162 Base-Backbone interact. energy: 2.387 local terms energy: -96.621173 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -1.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -141.751731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.751731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.751731 (E_RNA) where: Base-Base interactions energy: -58.732 where: short stacking energy: -46.659 Base-Backbone interact. energy: -0.494 local terms energy: -82.525251 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: 2.382 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: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -528.635225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.635225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.635225 (E_RNA) where: Base-Base interactions energy: -362.107 where: short stacking energy: -160.056 Base-Backbone interact. energy: -1.136 local terms energy: -165.392611 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -468.501612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.501612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.501612 (E_RNA) where: Base-Base interactions energy: -315.873 where: short stacking energy: -147.517 Base-Backbone interact. energy: -0.767 local terms energy: -151.861272 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -483.481135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.481135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.481135 (E_RNA) where: Base-Base interactions energy: -334.594 where: short stacking energy: -147.943 Base-Backbone interact. energy: -0.697 local terms energy: -148.190138 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -426.534099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.534099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.534099 (E_RNA) where: Base-Base interactions energy: -285.600 where: short stacking energy: -127.084 Base-Backbone interact. energy: -0.086 local terms energy: -140.848585 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -368.439198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.439198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.439198 (E_RNA) where: Base-Base interactions energy: -251.176 where: short stacking energy: -116.661 Base-Backbone interact. energy: 0.171 local terms energy: -117.434587 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -26.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -323.727950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.727950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.727950 (E_RNA) where: Base-Base interactions energy: -199.540 where: short stacking energy: -107.238 Base-Backbone interact. energy: -0.336 local terms energy: -123.851463 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -25.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -257.897562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.897562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.897562 (E_RNA) where: Base-Base interactions energy: -149.378 where: short stacking energy: -61.966 Base-Backbone interact. energy: -0.201 local terms energy: -108.318222 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -4.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -171.372799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.372799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.372799 (E_RNA) where: Base-Base interactions energy: -77.022 where: short stacking energy: -62.319 Base-Backbone interact. energy: -0.301 local terms energy: -94.050000 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -10.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -164.908367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.908367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.908367 (E_RNA) where: Base-Base interactions energy: -62.803 where: short stacking energy: -54.637 Base-Backbone interact. energy: -0.154 local terms energy: -101.951866 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -13.929 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: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -153.303264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.303264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.303264 (E_RNA) where: Base-Base interactions energy: -58.308 where: short stacking energy: -39.373 Base-Backbone interact. energy: 0.058 local terms energy: -95.052826 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: 1.042 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: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -534.596139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.596139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.596139 (E_RNA) where: Base-Base interactions energy: -378.613 where: short stacking energy: -160.530 Base-Backbone interact. energy: -0.973 local terms energy: -155.010432 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -44.075 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: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -492.725980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.725980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.725980 (E_RNA) where: Base-Base interactions energy: -344.429 where: short stacking energy: -145.036 Base-Backbone interact. energy: -0.490 local terms energy: -147.807210 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -453.652640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.652640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.652640 (E_RNA) where: Base-Base interactions energy: -307.238 where: short stacking energy: -133.110 Base-Backbone interact. energy: -0.187 local terms energy: -146.227404 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -31.778 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: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -435.985064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.985064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.985064 (E_RNA) where: Base-Base interactions energy: -297.268 where: short stacking energy: -142.515 Base-Backbone interact. energy: -0.212 local terms energy: -138.505194 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -358.590893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.590893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.590893 (E_RNA) where: Base-Base interactions energy: -235.954 where: short stacking energy: -104.623 Base-Backbone interact. energy: -2.220 local terms energy: -120.416727 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -24.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -330.777922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.777922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.777922 (E_RNA) where: Base-Base interactions energy: -210.417 where: short stacking energy: -112.031 Base-Backbone interact. energy: -0.725 local terms energy: -119.636177 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -16.777 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: 45 Temperature: 1.200000 Total energy: -305.730617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.730617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.730617 (E_RNA) where: Base-Base interactions energy: -193.262 where: short stacking energy: -84.949 Base-Backbone interact. energy: -1.827 local terms energy: -110.641341 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -14.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -212.158191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.158191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.158191 (E_RNA) where: Base-Base interactions energy: -94.413 where: short stacking energy: -64.052 Base-Backbone interact. energy: -0.254 local terms energy: -117.490797 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -15.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -161.662246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.662246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.662246 (E_RNA) where: Base-Base interactions energy: -74.800 where: short stacking energy: -57.268 Base-Backbone interact. energy: 0.141 local terms energy: -87.002640 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -3.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -149.122281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.122281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.122281 (E_RNA) where: Base-Base interactions energy: -46.621 where: short stacking energy: -45.876 Base-Backbone interact. energy: 2.019 local terms energy: -104.520833 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -1.850 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: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -514.452919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.452919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.452919 (E_RNA) where: Base-Base interactions energy: -360.435 where: short stacking energy: -161.619 Base-Backbone interact. energy: -0.627 local terms energy: -153.391065 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -494.140405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.140405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.140405 (E_RNA) where: Base-Base interactions energy: -336.544 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.916 local terms energy: -156.680844 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -445.311476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.311476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.311476 (E_RNA) where: Base-Base interactions energy: -297.042 where: short stacking energy: -132.498 Base-Backbone interact. energy: -0.607 local terms energy: -147.661984 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -445.419831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.419831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.419831 (E_RNA) where: Base-Base interactions energy: -306.018 where: short stacking energy: -134.764 Base-Backbone interact. energy: -0.495 local terms energy: -138.906136 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -362.293898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.293898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.293898 (E_RNA) where: Base-Base interactions energy: -228.753 where: short stacking energy: -114.484 Base-Backbone interact. energy: -0.715 local terms energy: -132.825808 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -26.499 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: 46 Temperature: 1.150000 Total energy: -303.915293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.915293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.915293 (E_RNA) where: Base-Base interactions energy: -190.292 where: short stacking energy: -101.198 Base-Backbone interact. energy: 0.766 local terms energy: -114.389352 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -19.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -279.960006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.960006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.960006 (E_RNA) where: Base-Base interactions energy: -170.078 where: short stacking energy: -79.130 Base-Backbone interact. energy: -0.810 local terms energy: -109.072805 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -10.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -172.485015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.485015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.485015 (E_RNA) where: Base-Base interactions energy: -62.439 where: short stacking energy: -58.857 Base-Backbone interact. energy: -0.292 local terms energy: -109.754008 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -3.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -152.134308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.134308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.134308 (E_RNA) where: Base-Base interactions energy: -62.262 where: short stacking energy: -52.359 Base-Backbone interact. energy: 1.411 local terms energy: -91.283292 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -10.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -142.710190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.710190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.710190 (E_RNA) where: Base-Base interactions energy: -68.256 where: short stacking energy: -60.244 Base-Backbone interact. energy: -0.208 local terms energy: -74.245551 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -0.093 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: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -521.021059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.021059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.021059 (E_RNA) where: Base-Base interactions energy: -355.356 where: short stacking energy: -157.039 Base-Backbone interact. energy: 0.125 local terms energy: -165.790694 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -42.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -508.940952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.940952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.940952 (E_RNA) where: Base-Base interactions energy: -345.188 where: short stacking energy: -141.840 Base-Backbone interact. energy: -0.365 local terms energy: -163.387869 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -43.649 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: 47 Temperature: 1.000000 Total energy: -465.045958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.045958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.045958 (E_RNA) where: Base-Base interactions energy: -311.041 where: short stacking energy: -148.501 Base-Backbone interact. energy: -0.246 local terms energy: -153.759068 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -447.352669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.352669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.352669 (E_RNA) where: Base-Base interactions energy: -323.449 where: short stacking energy: -134.643 Base-Backbone interact. energy: -0.787 local terms energy: -123.116916 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -366.463351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.463351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.463351 (E_RNA) where: Base-Base interactions energy: -248.016 where: short stacking energy: -107.298 Base-Backbone interact. energy: -0.228 local terms energy: -118.219743 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -27.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -340.659320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.659320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.659320 (E_RNA) where: Base-Base interactions energy: -211.676 where: short stacking energy: -101.574 Base-Backbone interact. energy: -0.135 local terms energy: -128.848247 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -16.106 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: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -280.212437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.212437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.212437 (E_RNA) where: Base-Base interactions energy: -165.553 where: short stacking energy: -90.797 Base-Backbone interact. energy: -1.208 local terms energy: -113.451475 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -17.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -164.099223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.099223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.099223 (E_RNA) where: Base-Base interactions energy: -71.961 where: short stacking energy: -55.529 Base-Backbone interact. energy: -0.709 local terms energy: -91.429513 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -2.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -140.197438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.197438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.197438 (E_RNA) where: Base-Base interactions energy: -64.480 where: short stacking energy: -40.947 Base-Backbone interact. energy: -0.857 local terms energy: -74.860814 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -7.191 tors. eta vs tors. theta energy: 10.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -145.359272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.359272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.359272 (E_RNA) where: Base-Base interactions energy: -63.886 where: short stacking energy: -45.521 Base-Backbone interact. energy: -1.364 local terms energy: -80.108330 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -1.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -516.230792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.230792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.230792 (E_RNA) where: Base-Base interactions energy: -367.409 where: short stacking energy: -156.814 Base-Backbone interact. energy: -0.156 local terms energy: -148.666155 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -502.544577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.544577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.544577 (E_RNA) where: Base-Base interactions energy: -358.712 where: short stacking energy: -151.897 Base-Backbone interact. energy: -0.145 local terms energy: -143.687986 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -475.063504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.063504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.063504 (E_RNA) where: Base-Base interactions energy: -329.134 where: short stacking energy: -138.784 Base-Backbone interact. energy: -0.196 local terms energy: -145.733900 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -454.204927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.204927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.204927 (E_RNA) where: Base-Base interactions energy: -310.266 where: short stacking energy: -144.995 Base-Backbone interact. energy: -2.017 local terms energy: -141.922465 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -32.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -361.343303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.343303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.343303 (E_RNA) where: Base-Base interactions energy: -243.009 where: short stacking energy: -107.211 Base-Backbone interact. energy: 1.426 local terms energy: -119.760596 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -24.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -341.800112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.800112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.800112 (E_RNA) where: Base-Base interactions energy: -215.249 where: short stacking energy: -88.921 Base-Backbone interact. energy: 3.126 local terms energy: -129.677114 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -16.293 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: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -235.000535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.000535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.000535 (E_RNA) where: Base-Base interactions energy: -133.540 where: short stacking energy: -73.551 Base-Backbone interact. energy: -0.852 local terms energy: -100.607971 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -17.402 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: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -181.417831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.417831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.417831 (E_RNA) where: Base-Base interactions energy: -63.587 where: short stacking energy: -61.201 Base-Backbone interact. energy: 1.072 local terms energy: -118.902390 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -160.618454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.618454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.618454 (E_RNA) where: Base-Base interactions energy: -66.507 where: short stacking energy: -55.326 Base-Backbone interact. energy: 1.145 local terms energy: -95.256770 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: 1.984 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: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -153.374701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.374701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.374701 (E_RNA) where: Base-Base interactions energy: -69.393 where: short stacking energy: -66.531 Base-Backbone interact. energy: -1.494 local terms energy: -82.488210 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -4.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -515.576552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.576552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.576552 (E_RNA) where: Base-Base interactions energy: -363.064 where: short stacking energy: -152.085 Base-Backbone interact. energy: 0.131 local terms energy: -152.643681 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -497.222920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.222920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.222920 (E_RNA) where: Base-Base interactions energy: -355.392 where: short stacking energy: -144.661 Base-Backbone interact. energy: -0.716 local terms energy: -141.114474 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -521.500373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.500373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.500373 (E_RNA) where: Base-Base interactions energy: -367.854 where: short stacking energy: -157.839 Base-Backbone interact. energy: -0.287 local terms energy: -153.358876 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -454.875590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.875590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.875590 (E_RNA) where: Base-Base interactions energy: -312.524 where: short stacking energy: -133.000 Base-Backbone interact. energy: -0.785 local terms energy: -141.566229 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -33.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -312.514641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.514641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.514641 (E_RNA) where: Base-Base interactions energy: -204.453 where: short stacking energy: -95.152 Base-Backbone interact. energy: -0.387 local terms energy: -107.675330 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -11.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -361.833748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.833748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.833748 (E_RNA) where: Base-Base interactions energy: -247.693 where: short stacking energy: -102.364 Base-Backbone interact. energy: 3.815 local terms energy: -117.955529 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -280.954258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.954258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.954258 (E_RNA) where: Base-Base interactions energy: -169.838 where: short stacking energy: -79.329 Base-Backbone interact. energy: -0.873 local terms energy: -110.242918 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -15.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -202.078762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.078762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.078762 (E_RNA) where: Base-Base interactions energy: -98.988 where: short stacking energy: -63.653 Base-Backbone interact. energy: -0.580 local terms energy: -102.509932 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -1.391 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: 49 Temperature: 1.300000 Total energy: -153.926282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.926282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.926282 (E_RNA) where: Base-Base interactions energy: -74.567 where: short stacking energy: -39.370 Base-Backbone interact. energy: -1.069 local terms energy: -78.289905 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: 3.890 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: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -137.081326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.081326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.081326 (E_RNA) where: Base-Base interactions energy: -51.642 where: short stacking energy: -43.566 Base-Backbone interact. energy: -0.442 local terms energy: -84.997258 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: 1.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -513.544420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.544420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.544420 (E_RNA) where: Base-Base interactions energy: -348.806 where: short stacking energy: -145.670 Base-Backbone interact. energy: 0.169 local terms energy: -164.906917 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -491.938738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.938738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.938738 (E_RNA) where: Base-Base interactions energy: -335.845 where: short stacking energy: -147.804 Base-Backbone interact. energy: -0.329 local terms energy: -155.764088 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -525.192310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.192310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.192310 (E_RNA) where: Base-Base interactions energy: -371.615 where: short stacking energy: -152.619 Base-Backbone interact. energy: -0.106 local terms energy: -153.471190 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -460.927366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.927366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.927366 (E_RNA) where: Base-Base interactions energy: -313.856 where: short stacking energy: -145.368 Base-Backbone interact. energy: 0.901 local terms energy: -147.972213 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -373.744735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.744735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.744735 (E_RNA) where: Base-Base interactions energy: -233.385 where: short stacking energy: -104.009 Base-Backbone interact. energy: -1.608 local terms energy: -138.752559 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -30.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -315.092000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.092000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.092000 (E_RNA) where: Base-Base interactions energy: -183.623 where: short stacking energy: -87.214 Base-Backbone interact. energy: -0.997 local terms energy: -130.471883 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -13.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -306.867175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.867175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.867175 (E_RNA) where: Base-Base interactions energy: -189.586 where: short stacking energy: -89.155 Base-Backbone interact. energy: -0.631 local terms energy: -116.650609 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -18.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -175.551620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.551620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.551620 (E_RNA) where: Base-Base interactions energy: -69.983 where: short stacking energy: -69.983 Base-Backbone interact. energy: -0.268 local terms energy: -105.301133 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -4.578 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: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -158.108488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.108488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.108488 (E_RNA) where: Base-Base interactions energy: -64.073 where: short stacking energy: -28.316 Base-Backbone interact. energy: -0.079 local terms energy: -93.956329 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: 3.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -137.550498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.550498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.550498 (E_RNA) where: Base-Base interactions energy: -56.295 where: short stacking energy: -36.491 Base-Backbone interact. energy: -1.531 local terms energy: -79.724220 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: 1.557 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: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -513.572137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.572137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.572137 (E_RNA) where: Base-Base interactions energy: -358.900 where: short stacking energy: -154.977 Base-Backbone interact. energy: -0.342 local terms energy: -154.329724 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -534.906890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.906890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.906890 (E_RNA) where: Base-Base interactions energy: -372.475 where: short stacking energy: -155.369 Base-Backbone interact. energy: -0.679 local terms energy: -161.753102 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -44.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -485.642961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.642961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.642961 (E_RNA) where: Base-Base interactions energy: -342.724 where: short stacking energy: -146.703 Base-Backbone interact. energy: -0.147 local terms energy: -142.771581 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -443.271357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.271357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.271357 (E_RNA) where: Base-Base interactions energy: -303.939 where: short stacking energy: -135.941 Base-Backbone interact. energy: -0.465 local terms energy: -138.867638 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -353.196304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.196304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.196304 (E_RNA) where: Base-Base interactions energy: -219.974 where: short stacking energy: -114.833 Base-Backbone interact. energy: -0.209 local terms energy: -133.012797 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -22.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -366.482961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.482961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.482961 (E_RNA) where: Base-Base interactions energy: -246.507 where: short stacking energy: -104.383 Base-Backbone interact. energy: -1.151 local terms energy: -118.824805 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -20.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -313.117037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.117037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.117037 (E_RNA) where: Base-Base interactions energy: -198.052 where: short stacking energy: -85.368 Base-Backbone interact. energy: 0.128 local terms energy: -115.193691 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -20.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -165.485151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.485151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.485151 (E_RNA) where: Base-Base interactions energy: -62.947 where: short stacking energy: -48.901 Base-Backbone interact. energy: -0.673 local terms energy: -101.864966 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -5.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -156.200041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.200041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.200041 (E_RNA) where: Base-Base interactions energy: -64.238 where: short stacking energy: -45.569 Base-Backbone interact. energy: -1.169 local terms energy: -90.793192 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: 0.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -150.621234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.621234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.621234 (E_RNA) where: Base-Base interactions energy: -57.888 where: short stacking energy: -50.930 Base-Backbone interact. energy: -1.314 local terms energy: -91.419193 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: 1.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -546.194339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.194339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.194339 (E_RNA) where: Base-Base interactions energy: -374.839 where: short stacking energy: -162.436 Base-Backbone interact. energy: -0.440 local terms energy: -170.914894 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -503.056563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.056563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.056563 (E_RNA) where: Base-Base interactions energy: -351.676 where: short stacking energy: -159.435 Base-Backbone interact. energy: 0.406 local terms energy: -151.786234 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -39.781 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: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -481.546968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.546968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.546968 (E_RNA) where: Base-Base interactions energy: -331.173 where: short stacking energy: -144.836 Base-Backbone interact. energy: -1.126 local terms energy: -149.248225 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -470.344971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.344971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.344971 (E_RNA) where: Base-Base interactions energy: -329.501 where: short stacking energy: -135.060 Base-Backbone interact. energy: -0.296 local terms energy: -140.547691 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -371.968780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.968780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.968780 (E_RNA) where: Base-Base interactions energy: -251.015 where: short stacking energy: -109.886 Base-Backbone interact. energy: -0.322 local terms energy: -120.632278 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -21.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -370.515767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.515767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.515767 (E_RNA) where: Base-Base interactions energy: -253.225 where: short stacking energy: -110.921 Base-Backbone interact. energy: -0.378 local terms energy: -116.912453 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -27.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -297.763308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.763308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.763308 (E_RNA) where: Base-Base interactions energy: -190.571 where: short stacking energy: -100.447 Base-Backbone interact. energy: 1.645 local terms energy: -108.837714 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -14.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -210.691332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.691332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.691332 (E_RNA) where: Base-Base interactions energy: -110.942 where: short stacking energy: -74.526 Base-Backbone interact. energy: 0.657 local terms energy: -100.406289 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -10.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -215.941846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.941846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.941846 (E_RNA) where: Base-Base interactions energy: -114.698 where: short stacking energy: -69.057 Base-Backbone interact. energy: 4.992 local terms energy: -106.236118 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -5.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -146.644847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.644847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.644847 (E_RNA) where: Base-Base interactions energy: -62.958 where: short stacking energy: -51.711 Base-Backbone interact. energy: -0.675 local terms energy: -83.011339 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -2.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -552.373139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.373139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.373139 (E_RNA) where: Base-Base interactions energy: -388.275 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.459 local terms energy: -163.638532 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -519.411718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.411718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.411718 (E_RNA) where: Base-Base interactions energy: -360.235 where: short stacking energy: -153.688 Base-Backbone interact. energy: -1.663 local terms energy: -157.513296 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -456.319455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.319455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.319455 (E_RNA) where: Base-Base interactions energy: -320.405 where: short stacking energy: -140.063 Base-Backbone interact. energy: -0.857 local terms energy: -135.057847 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -30.663 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: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -470.205156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.205156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.205156 (E_RNA) where: Base-Base interactions energy: -322.613 where: short stacking energy: -130.765 Base-Backbone interact. energy: -1.385 local terms energy: -146.206769 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -38.149 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: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -366.233070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.233070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.233070 (E_RNA) where: Base-Base interactions energy: -243.780 where: short stacking energy: -114.625 Base-Backbone interact. energy: -0.754 local terms energy: -121.698944 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -25.118 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: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -375.284339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.284339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.284339 (E_RNA) where: Base-Base interactions energy: -243.676 where: short stacking energy: -116.686 Base-Backbone interact. energy: -0.815 local terms energy: -130.793109 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -31.042 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: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -302.426910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.426910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.426910 (E_RNA) where: Base-Base interactions energy: -184.282 where: short stacking energy: -94.189 Base-Backbone interact. energy: -0.377 local terms energy: -117.767538 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -20.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -225.201783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.201783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.201783 (E_RNA) where: Base-Base interactions energy: -130.494 where: short stacking energy: -79.632 Base-Backbone interact. energy: -0.396 local terms energy: -94.312074 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -12.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -221.529769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.529769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.529769 (E_RNA) where: Base-Base interactions energy: -111.278 where: short stacking energy: -60.957 Base-Backbone interact. energy: -0.501 local terms energy: -109.750899 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -9.167 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: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -148.271893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.271893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.271893 (E_RNA) where: Base-Base interactions energy: -64.133 where: short stacking energy: -55.279 Base-Backbone interact. energy: 0.671 local terms energy: -84.809855 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: 0.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -538.736593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.736593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.736593 (E_RNA) where: Base-Base interactions energy: -381.038 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.162 local terms energy: -157.536931 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -522.218372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.218372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.218372 (E_RNA) where: Base-Base interactions energy: -361.072 where: short stacking energy: -149.007 Base-Backbone interact. energy: -0.687 local terms energy: -160.459951 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -486.401489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.401489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.401489 (E_RNA) where: Base-Base interactions energy: -340.133 where: short stacking energy: -153.751 Base-Backbone interact. energy: -1.029 local terms energy: -145.239369 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -448.282462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.282462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.282462 (E_RNA) where: Base-Base interactions energy: -300.046 where: short stacking energy: -139.692 Base-Backbone interact. energy: -0.700 local terms energy: -147.536946 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -34.230 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: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -381.846768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.846768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.846768 (E_RNA) where: Base-Base interactions energy: -250.951 where: short stacking energy: -135.133 Base-Backbone interact. energy: -0.453 local terms energy: -130.443394 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -310.336685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.336685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.336685 (E_RNA) where: Base-Base interactions energy: -192.354 where: short stacking energy: -101.846 Base-Backbone interact. energy: -0.127 local terms energy: -117.855721 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -17.488 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: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -339.715114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.715114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.715114 (E_RNA) where: Base-Base interactions energy: -208.459 where: short stacking energy: -113.675 Base-Backbone interact. energy: -1.385 local terms energy: -129.871458 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -32.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -232.048239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.048239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.048239 (E_RNA) where: Base-Base interactions energy: -135.262 where: short stacking energy: -74.346 Base-Backbone interact. energy: 0.533 local terms energy: -97.319166 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -10.775 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: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -159.615088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.615088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.615088 (E_RNA) where: Base-Base interactions energy: -62.256 where: short stacking energy: -50.173 Base-Backbone interact. energy: -0.243 local terms energy: -97.115350 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -3.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -211.170632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.170632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.170632 (E_RNA) where: Base-Base interactions energy: -118.014 where: short stacking energy: -74.044 Base-Backbone interact. energy: -0.280 local terms energy: -92.876217 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -2.111 tors. eta vs tors. theta energy: -15.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -549.366443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.366443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.366443 (E_RNA) where: Base-Base interactions energy: -378.759 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.094 local terms energy: -170.513399 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -512.367758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.367758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.367758 (E_RNA) where: Base-Base interactions energy: -358.379 where: short stacking energy: -149.501 Base-Backbone interact. energy: -0.269 local terms energy: -153.719127 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -494.637829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.637829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.637829 (E_RNA) where: Base-Base interactions energy: -337.416 where: short stacking energy: -151.374 Base-Backbone interact. energy: -0.344 local terms energy: -156.878010 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -455.183611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.183611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.183611 (E_RNA) where: Base-Base interactions energy: -320.764 where: short stacking energy: -143.609 Base-Backbone interact. energy: 0.553 local terms energy: -134.973479 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -390.127321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.127321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.127321 (E_RNA) where: Base-Base interactions energy: -255.767 where: short stacking energy: -129.426 Base-Backbone interact. energy: -0.136 local terms energy: -134.224427 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -31.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -323.589470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.589470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.589470 (E_RNA) where: Base-Base interactions energy: -187.417 where: short stacking energy: -92.509 Base-Backbone interact. energy: -0.595 local terms energy: -135.576822 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -23.076 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: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -306.922213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.922213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.922213 (E_RNA) where: Base-Base interactions energy: -199.343 where: short stacking energy: -95.046 Base-Backbone interact. energy: -0.684 local terms energy: -106.894732 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -19.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -225.638902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.638902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.638902 (E_RNA) where: Base-Base interactions energy: -125.079 where: short stacking energy: -78.400 Base-Backbone interact. energy: -0.253 local terms energy: -100.307395 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -15.682 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: 55 Temperature: 1.300000 Total energy: -162.364077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.364077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.364077 (E_RNA) where: Base-Base interactions energy: -65.990 where: short stacking energy: -63.333 Base-Backbone interact. energy: -0.330 local terms energy: -96.044946 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -5.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -184.136556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.136556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.136556 (E_RNA) where: Base-Base interactions energy: -96.737 where: short stacking energy: -53.352 Base-Backbone interact. energy: -0.432 local terms energy: -86.967436 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: 4.684 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: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -546.083531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.083531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.083531 (E_RNA) where: Base-Base interactions energy: -378.664 where: short stacking energy: -160.863 Base-Backbone interact. energy: -0.121 local terms energy: -167.299428 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -525.483797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.483797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.483797 (E_RNA) where: Base-Base interactions energy: -364.027 where: short stacking energy: -156.660 Base-Backbone interact. energy: -1.561 local terms energy: -159.895376 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -46.444 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: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -479.449365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.449365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.449365 (E_RNA) where: Base-Base interactions energy: -327.427 where: short stacking energy: -149.519 Base-Backbone interact. energy: -0.546 local terms energy: -151.476425 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -449.282205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.282205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.282205 (E_RNA) where: Base-Base interactions energy: -303.569 where: short stacking energy: -130.859 Base-Backbone interact. energy: -0.353 local terms energy: -145.360171 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -368.772088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.772088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.772088 (E_RNA) where: Base-Base interactions energy: -235.795 where: short stacking energy: -120.529 Base-Backbone interact. energy: -0.661 local terms energy: -132.316815 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -30.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -313.430116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.430116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.430116 (E_RNA) where: Base-Base interactions energy: -202.982 where: short stacking energy: -101.374 Base-Backbone interact. energy: 0.136 local terms energy: -110.583315 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -24.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -256.504325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.504325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.504325 (E_RNA) where: Base-Base interactions energy: -140.398 where: short stacking energy: -86.120 Base-Backbone interact. energy: 0.436 local terms energy: -116.541593 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -16.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -291.347317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.347317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.347317 (E_RNA) where: Base-Base interactions energy: -175.000 where: short stacking energy: -80.920 Base-Backbone interact. energy: -1.560 local terms energy: -114.787827 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -12.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -188.679786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.679786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.679786 (E_RNA) where: Base-Base interactions energy: -100.998 where: short stacking energy: -55.714 Base-Backbone interact. energy: 4.009 local terms energy: -91.690725 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -2.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -157.567849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.567849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.567849 (E_RNA) where: Base-Base interactions energy: -67.468 where: short stacking energy: -51.391 Base-Backbone interact. energy: -1.514 local terms energy: -88.584986 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -1.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -546.619463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.619463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.619463 (E_RNA) where: Base-Base interactions energy: -383.401 where: short stacking energy: -165.023 Base-Backbone interact. energy: 0.558 local terms energy: -163.776057 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -45.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -512.627679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.627679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.627679 (E_RNA) where: Base-Base interactions energy: -350.209 where: short stacking energy: -149.743 Base-Backbone interact. energy: -1.823 local terms energy: -160.595323 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -483.412235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.412235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.412235 (E_RNA) where: Base-Base interactions energy: -330.026 where: short stacking energy: -154.969 Base-Backbone interact. energy: -1.335 local terms energy: -152.051538 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -39.369 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: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -451.687295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.687295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.687295 (E_RNA) where: Base-Base interactions energy: -313.266 where: short stacking energy: -138.669 Base-Backbone interact. energy: -0.163 local terms energy: -138.257516 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -33.826 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: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -382.286624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.286624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.286624 (E_RNA) where: Base-Base interactions energy: -242.215 where: short stacking energy: -126.016 Base-Backbone interact. energy: -0.021 local terms energy: -140.050892 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -316.244963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.244963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.244963 (E_RNA) where: Base-Base interactions energy: -200.701 where: short stacking energy: -107.715 Base-Backbone interact. energy: -1.422 local terms energy: -114.122633 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -25.686 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: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -247.539850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.539850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.539850 (E_RNA) where: Base-Base interactions energy: -131.908 where: short stacking energy: -83.738 Base-Backbone interact. energy: -0.204 local terms energy: -115.428176 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -14.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -292.541346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.541346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.541346 (E_RNA) where: Base-Base interactions energy: -180.242 where: short stacking energy: -87.445 Base-Backbone interact. energy: -0.497 local terms energy: -111.802661 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -12.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -161.852386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.852386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.852386 (E_RNA) where: Base-Base interactions energy: -70.344 where: short stacking energy: -57.603 Base-Backbone interact. energy: -1.066 local terms energy: -90.441648 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -7.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -164.224566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.224566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.224566 (E_RNA) where: Base-Base interactions energy: -69.686 where: short stacking energy: -48.290 Base-Backbone interact. energy: 0.248 local terms energy: -94.786833 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -2.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -558.222821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.222821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.222821 (E_RNA) where: Base-Base interactions energy: -378.168 where: short stacking energy: -163.216 Base-Backbone interact. energy: -0.121 local terms energy: -179.933088 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -517.888516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.888516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.888516 (E_RNA) where: Base-Base interactions energy: -354.211 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.675 local terms energy: -163.002455 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -485.509215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.509215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.509215 (E_RNA) where: Base-Base interactions energy: -324.355 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.815 local terms energy: -160.338709 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -444.476931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.476931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.476931 (E_RNA) where: Base-Base interactions energy: -296.853 where: short stacking energy: -127.268 Base-Backbone interact. energy: -0.235 local terms energy: -147.388910 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -28.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -375.593275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.593275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.593275 (E_RNA) where: Base-Base interactions energy: -251.317 where: short stacking energy: -120.782 Base-Backbone interact. energy: -0.033 local terms energy: -124.242897 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -32.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -309.060838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.060838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.060838 (E_RNA) where: Base-Base interactions energy: -186.509 where: short stacking energy: -100.047 Base-Backbone interact. energy: -0.567 local terms energy: -121.985100 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -23.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -320.045188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.045188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.045188 (E_RNA) where: Base-Base interactions energy: -208.560 where: short stacking energy: -94.733 Base-Backbone interact. energy: -1.211 local terms energy: -110.273611 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -14.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -240.783381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.783381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.783381 (E_RNA) where: Base-Base interactions energy: -133.207 where: short stacking energy: -68.067 Base-Backbone interact. energy: -0.433 local terms energy: -107.142776 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -8.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -210.407527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.407527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.407527 (E_RNA) where: Base-Base interactions energy: -104.531 where: short stacking energy: -62.409 Base-Backbone interact. energy: -1.036 local terms energy: -104.840329 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -5.819 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: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -197.982264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.982264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.982264 (E_RNA) where: Base-Base interactions energy: -89.851 where: short stacking energy: -64.458 Base-Backbone interact. energy: -0.348 local terms energy: -107.783979 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -15.100 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: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -549.480319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.480319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.480319 (E_RNA) where: Base-Base interactions energy: -378.751 where: short stacking energy: -161.322 Base-Backbone interact. energy: -0.453 local terms energy: -170.276314 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -523.647256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.647256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.647256 (E_RNA) where: Base-Base interactions energy: -357.932 where: short stacking energy: -158.702 Base-Backbone interact. energy: -0.066 local terms energy: -165.649038 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -489.450714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.450714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.450714 (E_RNA) where: Base-Base interactions energy: -332.846 where: short stacking energy: -160.779 Base-Backbone interact. energy: -0.153 local terms energy: -156.451914 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -478.231720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.231720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.231720 (E_RNA) where: Base-Base interactions energy: -337.851 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.111 local terms energy: -140.270110 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -363.211345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.211345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.211345 (E_RNA) where: Base-Base interactions energy: -233.248 where: short stacking energy: -118.961 Base-Backbone interact. energy: -0.024 local terms energy: -129.939450 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -346.367928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.367928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.367928 (E_RNA) where: Base-Base interactions energy: -217.197 where: short stacking energy: -109.003 Base-Backbone interact. energy: -0.485 local terms energy: -128.685951 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -27.246 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: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -318.869347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.869347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.869347 (E_RNA) where: Base-Base interactions energy: -198.002 where: short stacking energy: -114.644 Base-Backbone interact. energy: 0.403 local terms energy: -121.270292 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -30.979 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: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -266.063412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.063412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.063412 (E_RNA) where: Base-Base interactions energy: -154.252 where: short stacking energy: -81.839 Base-Backbone interact. energy: -0.595 local terms energy: -111.216341 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -13.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -235.011793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.011793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.011793 (E_RNA) where: Base-Base interactions energy: -130.599 where: short stacking energy: -62.329 Base-Backbone interact. energy: -0.338 local terms energy: -104.074819 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -14.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -149.360743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.360743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.360743 (E_RNA) where: Base-Base interactions energy: -70.783 where: short stacking energy: -45.653 Base-Backbone interact. energy: 2.373 local terms energy: -80.951560 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -8.570 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: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -545.660876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.660876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.660876 (E_RNA) where: Base-Base interactions energy: -377.650 where: short stacking energy: -154.265 Base-Backbone interact. energy: -0.174 local terms energy: -167.837230 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -48.141 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: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -513.369654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.369654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.369654 (E_RNA) where: Base-Base interactions energy: -358.320 where: short stacking energy: -153.098 Base-Backbone interact. energy: -0.291 local terms energy: -154.758932 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -483.526894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.526894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.526894 (E_RNA) where: Base-Base interactions energy: -330.030 where: short stacking energy: -143.046 Base-Backbone interact. energy: -0.488 local terms energy: -153.008606 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -441.074763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.074763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.074763 (E_RNA) where: Base-Base interactions energy: -303.363 where: short stacking energy: -133.971 Base-Backbone interact. energy: -0.895 local terms energy: -136.816494 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -33.897 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: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -344.337115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.337115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.337115 (E_RNA) where: Base-Base interactions energy: -220.322 where: short stacking energy: -113.942 Base-Backbone interact. energy: -0.604 local terms energy: -123.411138 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -26.081 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: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -332.587352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.587352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.587352 (E_RNA) where: Base-Base interactions energy: -206.197 where: short stacking energy: -116.404 Base-Backbone interact. energy: -0.790 local terms energy: -125.600104 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -25.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -294.197807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.197807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.197807 (E_RNA) where: Base-Base interactions energy: -180.552 where: short stacking energy: -95.626 Base-Backbone interact. energy: -0.399 local terms energy: -113.246351 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -14.421 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: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -289.179780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.179780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.179780 (E_RNA) where: Base-Base interactions energy: -180.967 where: short stacking energy: -96.560 Base-Backbone interact. energy: -0.185 local terms energy: -108.027179 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -22.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -228.718579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.718579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.718579 (E_RNA) where: Base-Base interactions energy: -119.314 where: short stacking energy: -74.059 Base-Backbone interact. energy: -0.701 local terms energy: -108.703610 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -13.518 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: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -162.447851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.447851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.447851 (E_RNA) where: Base-Base interactions energy: -83.251 where: short stacking energy: -55.273 Base-Backbone interact. energy: 0.050 local terms energy: -79.247495 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: 5.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -546.871622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.871622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.871622 (E_RNA) where: Base-Base interactions energy: -388.942 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.198 local terms energy: -157.731726 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -505.458613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.458613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.458613 (E_RNA) where: Base-Base interactions energy: -356.415 where: short stacking energy: -152.150 Base-Backbone interact. energy: -0.266 local terms energy: -148.777160 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -484.404757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.404757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.404757 (E_RNA) where: Base-Base interactions energy: -334.318 where: short stacking energy: -156.921 Base-Backbone interact. energy: 0.315 local terms energy: -150.401745 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -455.019992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.019992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.019992 (E_RNA) where: Base-Base interactions energy: -311.591 where: short stacking energy: -137.419 Base-Backbone interact. energy: 0.570 local terms energy: -143.998222 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -386.780395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.780395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.780395 (E_RNA) where: Base-Base interactions energy: -256.681 where: short stacking energy: -105.984 Base-Backbone interact. energy: -1.265 local terms energy: -128.834591 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -20.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -326.716417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.716417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.716417 (E_RNA) where: Base-Base interactions energy: -187.776 where: short stacking energy: -115.395 Base-Backbone interact. energy: -0.180 local terms energy: -138.760368 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -28.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -317.120564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.120564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.120564 (E_RNA) where: Base-Base interactions energy: -197.113 where: short stacking energy: -102.088 Base-Backbone interact. energy: -0.242 local terms energy: -119.765301 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -19.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -275.104058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.104058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.104058 (E_RNA) where: Base-Base interactions energy: -164.335 where: short stacking energy: -74.169 Base-Backbone interact. energy: 0.401 local terms energy: -111.170758 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -17.546 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: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -257.244018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.244018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.244018 (E_RNA) where: Base-Base interactions energy: -146.941 where: short stacking energy: -71.853 Base-Backbone interact. energy: -0.239 local terms energy: -110.064531 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -10.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -134.931925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.931925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.931925 (E_RNA) where: Base-Base interactions energy: -50.753 where: short stacking energy: -47.046 Base-Backbone interact. energy: 0.005 local terms energy: -84.183885 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -3.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -532.515835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.515835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.515835 (E_RNA) where: Base-Base interactions energy: -376.000 where: short stacking energy: -154.939 Base-Backbone interact. energy: -0.339 local terms energy: -156.176821 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -506.388563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.388563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.388563 (E_RNA) where: Base-Base interactions energy: -339.157 where: short stacking energy: -150.072 Base-Backbone interact. energy: -1.222 local terms energy: -166.009364 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -496.242608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.242608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.242608 (E_RNA) where: Base-Base interactions energy: -334.237 where: short stacking energy: -151.649 Base-Backbone interact. energy: -2.185 local terms energy: -159.821246 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -43.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -445.438343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.438343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.438343 (E_RNA) where: Base-Base interactions energy: -307.554 where: short stacking energy: -137.558 Base-Backbone interact. energy: -0.264 local terms energy: -137.620752 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -34.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -394.357653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.357653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.357653 (E_RNA) where: Base-Base interactions energy: -256.909 where: short stacking energy: -113.427 Base-Backbone interact. energy: 0.961 local terms energy: -138.409505 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -28.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -349.809841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.809841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.809841 (E_RNA) where: Base-Base interactions energy: -221.564 where: short stacking energy: -123.531 Base-Backbone interact. energy: -0.337 local terms energy: -127.908597 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -30.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -316.688559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.688559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.688559 (E_RNA) where: Base-Base interactions energy: -196.870 where: short stacking energy: -99.292 Base-Backbone interact. energy: -1.903 local terms energy: -117.915128 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -18.280 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: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -266.634620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.634620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.634620 (E_RNA) where: Base-Base interactions energy: -156.759 where: short stacking energy: -83.703 Base-Backbone interact. energy: -0.657 local terms energy: -109.218279 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -12.565 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: 62 Temperature: 1.300000 Total energy: -225.494550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.494550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.494550 (E_RNA) where: Base-Base interactions energy: -139.885 where: short stacking energy: -67.638 Base-Backbone interact. energy: -1.057 local terms energy: -84.552227 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -7.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -141.984958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.984958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.984958 (E_RNA) where: Base-Base interactions energy: -55.313 where: short stacking energy: -51.508 Base-Backbone interact. energy: -0.055 local terms energy: -86.616813 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -3.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -548.206960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.206960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.206960 (E_RNA) where: Base-Base interactions energy: -380.831 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.195 local terms energy: -167.181600 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -49.654 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: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -495.394327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.394327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.394327 (E_RNA) where: Base-Base interactions energy: -346.098 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.636 local terms energy: -148.660522 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -507.119418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.119418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.119418 (E_RNA) where: Base-Base interactions energy: -357.946 where: short stacking energy: -148.805 Base-Backbone interact. energy: -1.412 local terms energy: -147.760835 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -447.811168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.811168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.811168 (E_RNA) where: Base-Base interactions energy: -304.244 where: short stacking energy: -136.603 Base-Backbone interact. energy: -1.183 local terms energy: -142.384329 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -388.926827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.926827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.926827 (E_RNA) where: Base-Base interactions energy: -271.709 where: short stacking energy: -120.137 Base-Backbone interact. energy: 2.346 local terms energy: -119.563514 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -22.171 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: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -338.288134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.288134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.288134 (E_RNA) where: Base-Base interactions energy: -219.666 where: short stacking energy: -112.653 Base-Backbone interact. energy: -0.380 local terms energy: -118.242818 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -22.412 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: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -318.617027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.617027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.617027 (E_RNA) where: Base-Base interactions energy: -214.460 where: short stacking energy: -104.303 Base-Backbone interact. energy: 0.044 local terms energy: -104.201326 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -228.093279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.093279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.093279 (E_RNA) where: Base-Base interactions energy: -120.788 where: short stacking energy: -68.128 Base-Backbone interact. energy: -1.008 local terms energy: -106.297980 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -6.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -227.551800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.551800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.551800 (E_RNA) where: Base-Base interactions energy: -144.494 where: short stacking energy: -74.148 Base-Backbone interact. energy: 0.242 local terms energy: -83.299608 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -5.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -133.798388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.798388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.798388 (E_RNA) where: Base-Base interactions energy: -38.070 where: short stacking energy: -33.645 Base-Backbone interact. energy: -0.256 local terms energy: -95.472563 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -1.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -539.596030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.596030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.596030 (E_RNA) where: Base-Base interactions energy: -380.877 where: short stacking energy: -149.035 Base-Backbone interact. energy: -0.198 local terms energy: -158.520430 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -44.001 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: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -483.424033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.424033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.424033 (E_RNA) where: Base-Base interactions energy: -330.692 where: short stacking energy: -156.882 Base-Backbone interact. energy: -0.690 local terms energy: -152.042255 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -500.112364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.112364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.112364 (E_RNA) where: Base-Base interactions energy: -352.933 where: short stacking energy: -144.553 Base-Backbone interact. energy: -0.164 local terms energy: -147.014892 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -455.465634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.465634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.465634 (E_RNA) where: Base-Base interactions energy: -319.711 where: short stacking energy: -133.196 Base-Backbone interact. energy: -0.790 local terms energy: -134.965034 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -342.708706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.708706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.708706 (E_RNA) where: Base-Base interactions energy: -214.181 where: short stacking energy: -107.109 Base-Backbone interact. energy: -0.722 local terms energy: -127.806090 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -389.371987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.371987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.371987 (E_RNA) where: Base-Base interactions energy: -267.033 where: short stacking energy: -101.876 Base-Backbone interact. energy: -0.055 local terms energy: -122.283303 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -23.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -312.918025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.918025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.918025 (E_RNA) where: Base-Base interactions energy: -191.606 where: short stacking energy: -93.363 Base-Backbone interact. energy: -0.789 local terms energy: -120.523672 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -25.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -233.617853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.617853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.617853 (E_RNA) where: Base-Base interactions energy: -129.742 where: short stacking energy: -83.946 Base-Backbone interact. energy: 0.727 local terms energy: -104.602727 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -257.628553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.628553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.628553 (E_RNA) where: Base-Base interactions energy: -156.002 where: short stacking energy: -74.558 Base-Backbone interact. energy: 0.954 local terms energy: -102.581009 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -9.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -167.366694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.366694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.366694 (E_RNA) where: Base-Base interactions energy: -72.652 where: short stacking energy: -51.516 Base-Backbone interact. energy: 2.700 local terms energy: -97.415548 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -0.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -555.868689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.868689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.868689 (E_RNA) where: Base-Base interactions energy: -397.271 where: short stacking energy: -173.160 Base-Backbone interact. energy: -1.077 local terms energy: -157.520558 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -43.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -501.941056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.941056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.941056 (E_RNA) where: Base-Base interactions energy: -346.308 where: short stacking energy: -149.451 Base-Backbone interact. energy: -0.695 local terms energy: -154.937895 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -495.958910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.958910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.958910 (E_RNA) where: Base-Base interactions energy: -345.823 where: short stacking energy: -148.072 Base-Backbone interact. energy: -0.155 local terms energy: -149.981014 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -437.103350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.103350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.103350 (E_RNA) where: Base-Base interactions energy: -301.611 where: short stacking energy: -129.682 Base-Backbone interact. energy: 0.587 local terms energy: -136.079626 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -350.330423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.330423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.330423 (E_RNA) where: Base-Base interactions energy: -219.904 where: short stacking energy: -119.283 Base-Backbone interact. energy: -0.322 local terms energy: -130.104350 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -21.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -371.014880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.014880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.014880 (E_RNA) where: Base-Base interactions energy: -253.387 where: short stacking energy: -118.323 Base-Backbone interact. energy: 0.107 local terms energy: -117.734902 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -23.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -370.814346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.814346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.814346 (E_RNA) where: Base-Base interactions energy: -240.568 where: short stacking energy: -112.018 Base-Backbone interact. energy: 0.708 local terms energy: -130.955151 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -32.841 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: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -318.787753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.787753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.787753 (E_RNA) where: Base-Base interactions energy: -206.522 where: short stacking energy: -90.320 Base-Backbone interact. energy: -0.217 local terms energy: -112.048590 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -20.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -227.813291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.813291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.813291 (E_RNA) where: Base-Base interactions energy: -126.532 where: short stacking energy: -66.832 Base-Backbone interact. energy: 0.052 local terms energy: -101.333784 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -7.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -154.201981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.201981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.201981 (E_RNA) where: Base-Base interactions energy: -67.476 where: short stacking energy: -62.702 Base-Backbone interact. energy: -0.896 local terms energy: -85.829460 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -4.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -545.342252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.342252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.342252 (E_RNA) where: Base-Base interactions energy: -382.239 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.562 local terms energy: -162.540838 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -520.594218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.594218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.594218 (E_RNA) where: Base-Base interactions energy: -359.680 where: short stacking energy: -152.509 Base-Backbone interact. energy: -0.018 local terms energy: -160.896360 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -460.558196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.558196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.558196 (E_RNA) where: Base-Base interactions energy: -303.113 where: short stacking energy: -141.750 Base-Backbone interact. energy: -2.164 local terms energy: -155.281094 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -464.157492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.157492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.157492 (E_RNA) where: Base-Base interactions energy: -322.281 where: short stacking energy: -146.572 Base-Backbone interact. energy: -0.558 local terms energy: -141.318297 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -402.790619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.790619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.790619 (E_RNA) where: Base-Base interactions energy: -259.913 where: short stacking energy: -126.385 Base-Backbone interact. energy: -0.488 local terms energy: -142.389619 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -29.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -312.454344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.454344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.454344 (E_RNA) where: Base-Base interactions energy: -187.333 where: short stacking energy: -100.034 Base-Backbone interact. energy: -1.299 local terms energy: -123.823097 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -17.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -334.970453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.970453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.970453 (E_RNA) where: Base-Base interactions energy: -213.760 where: short stacking energy: -97.946 Base-Backbone interact. energy: -0.579 local terms energy: -120.630988 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -16.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -298.408908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.408908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.408908 (E_RNA) where: Base-Base interactions energy: -182.368 where: short stacking energy: -90.359 Base-Backbone interact. energy: -0.306 local terms energy: -115.734043 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -20.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -148.136117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.136117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.136117 (E_RNA) where: Base-Base interactions energy: -61.977 where: short stacking energy: -41.092 Base-Backbone interact. energy: 0.205 local terms energy: -86.364762 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -0.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -160.188969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.188969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.188969 (E_RNA) where: Base-Base interactions energy: -55.817 where: short stacking energy: -46.610 Base-Backbone interact. energy: -0.397 local terms energy: -103.974475 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -6.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -542.574690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.574690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.574690 (E_RNA) where: Base-Base interactions energy: -382.052 where: short stacking energy: -161.195 Base-Backbone interact. energy: -0.105 local terms energy: -160.417400 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -515.108043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.108043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.108043 (E_RNA) where: Base-Base interactions energy: -354.484 where: short stacking energy: -158.450 Base-Backbone interact. energy: -2.124 local terms energy: -158.499387 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -448.435760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.435760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.435760 (E_RNA) where: Base-Base interactions energy: -307.581 where: short stacking energy: -135.501 Base-Backbone interact. energy: -0.514 local terms energy: -140.341092 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -32.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -464.671752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.671752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.671752 (E_RNA) where: Base-Base interactions energy: -313.290 where: short stacking energy: -147.321 Base-Backbone interact. energy: -0.024 local terms energy: -151.357658 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -42.021 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: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -407.612291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.612291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.612291 (E_RNA) where: Base-Base interactions energy: -290.092 where: short stacking energy: -119.765 Base-Backbone interact. energy: -0.180 local terms energy: -117.340524 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -23.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -339.441909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.441909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.441909 (E_RNA) where: Base-Base interactions energy: -220.534 where: short stacking energy: -103.502 Base-Backbone interact. energy: -0.249 local terms energy: -118.658640 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -18.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -284.181716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.181716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.181716 (E_RNA) where: Base-Base interactions energy: -174.273 where: short stacking energy: -83.804 Base-Backbone interact. energy: -0.368 local terms energy: -109.540386 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -22.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -273.459078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.459078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.459078 (E_RNA) where: Base-Base interactions energy: -171.483 where: short stacking energy: -75.166 Base-Backbone interact. energy: 1.214 local terms energy: -103.190236 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -9.151 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: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -167.962548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.962548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.962548 (E_RNA) where: Base-Base interactions energy: -72.397 where: short stacking energy: -63.774 Base-Backbone interact. energy: 0.055 local terms energy: -95.619836 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -4.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -142.926314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.926314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.926314 (E_RNA) where: Base-Base interactions energy: -46.458 where: short stacking energy: -31.804 Base-Backbone interact. energy: -0.055 local terms energy: -96.412850 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: 2.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -527.714940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.714940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.714940 (E_RNA) where: Base-Base interactions energy: -364.375 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.924 local terms energy: -162.415949 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -525.977256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.977256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.977256 (E_RNA) where: Base-Base interactions energy: -363.325 where: short stacking energy: -145.338 Base-Backbone interact. energy: -0.230 local terms energy: -162.422370 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -484.163962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.163962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.163962 (E_RNA) where: Base-Base interactions energy: -324.333 where: short stacking energy: -152.556 Base-Backbone interact. energy: -0.251 local terms energy: -159.579579 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -445.140198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.140198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.140198 (E_RNA) where: Base-Base interactions energy: -307.677 where: short stacking energy: -129.195 Base-Backbone interact. energy: -0.272 local terms energy: -137.190567 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -27.919 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: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -423.285049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.285049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.285049 (E_RNA) where: Base-Base interactions energy: -279.965 where: short stacking energy: -139.118 Base-Backbone interact. energy: -0.781 local terms energy: -142.538759 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -328.703743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.703743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.703743 (E_RNA) where: Base-Base interactions energy: -204.728 where: short stacking energy: -88.799 Base-Backbone interact. energy: -0.564 local terms energy: -123.411506 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -15.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -253.186099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.186099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.186099 (E_RNA) where: Base-Base interactions energy: -148.539 where: short stacking energy: -70.544 Base-Backbone interact. energy: -1.394 local terms energy: -103.252726 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -10.745 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: 68 Temperature: 1.250000 Total energy: -245.250303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.250303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.250303 (E_RNA) where: Base-Base interactions energy: -135.583 where: short stacking energy: -86.902 Base-Backbone interact. energy: 1.004 local terms energy: -110.670795 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -20.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -174.177545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.177545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.177545 (E_RNA) where: Base-Base interactions energy: -70.174 where: short stacking energy: -70.154 Base-Backbone interact. energy: -0.096 local terms energy: -103.907485 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -5.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -155.744229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.744229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.744229 (E_RNA) where: Base-Base interactions energy: -58.769 where: short stacking energy: -44.076 Base-Backbone interact. energy: -1.170 local terms energy: -95.805058 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -1.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -528.902108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.902108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.902108 (E_RNA) where: Base-Base interactions energy: -355.899 where: short stacking energy: -155.538 Base-Backbone interact. energy: -0.737 local terms energy: -172.266139 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -44.830 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: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -548.730835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.730835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.730835 (E_RNA) where: Base-Base interactions energy: -382.787 where: short stacking energy: -153.720 Base-Backbone interact. energy: -0.036 local terms energy: -165.908212 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -44.219 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: 69 Temperature: 1.000000 Total energy: -479.871071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.871071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.871071 (E_RNA) where: Base-Base interactions energy: -326.426 where: short stacking energy: -157.289 Base-Backbone interact. energy: -0.926 local terms energy: -152.518948 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -42.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -438.996170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.996170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.996170 (E_RNA) where: Base-Base interactions energy: -299.559 where: short stacking energy: -144.178 Base-Backbone interact. energy: 0.748 local terms energy: -140.185114 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -421.824630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.824630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.824630 (E_RNA) where: Base-Base interactions energy: -286.002 where: short stacking energy: -121.652 Base-Backbone interact. energy: -0.142 local terms energy: -135.681287 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -33.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -337.166715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.166715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.166715 (E_RNA) where: Base-Base interactions energy: -221.691 where: short stacking energy: -97.116 Base-Backbone interact. energy: -0.199 local terms energy: -115.276019 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -15.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -297.118342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.118342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.118342 (E_RNA) where: Base-Base interactions energy: -172.015 where: short stacking energy: -92.756 Base-Backbone interact. energy: 2.274 local terms energy: -127.377576 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -21.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -227.620110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.620110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.620110 (E_RNA) where: Base-Base interactions energy: -114.132 where: short stacking energy: -63.087 Base-Backbone interact. energy: -0.336 local terms energy: -113.152316 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -11.708 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: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -146.143735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.143735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.143735 (E_RNA) where: Base-Base interactions energy: -49.976 where: short stacking energy: -44.147 Base-Backbone interact. energy: -0.030 local terms energy: -96.137863 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: 2.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -148.596084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.596084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.596084 (E_RNA) where: Base-Base interactions energy: -54.933 where: short stacking energy: -53.058 Base-Backbone interact. energy: -0.466 local terms energy: -93.197407 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: 0.832 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: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -562.450837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.450837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.450837 (E_RNA) where: Base-Base interactions energy: -388.531 where: short stacking energy: -162.648 Base-Backbone interact. energy: -0.124 local terms energy: -173.795727 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -520.765860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.765860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.765860 (E_RNA) where: Base-Base interactions energy: -363.638 where: short stacking energy: -157.721 Base-Backbone interact. energy: -0.543 local terms energy: -156.584835 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -44.390 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: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -489.223616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.223616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.223616 (E_RNA) where: Base-Base interactions energy: -336.766 where: short stacking energy: -157.430 Base-Backbone interact. energy: -0.838 local terms energy: -151.618797 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -42.155 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: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -417.923757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.923757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.923757 (E_RNA) where: Base-Base interactions energy: -283.202 where: short stacking energy: -131.710 Base-Backbone interact. energy: -1.408 local terms energy: -133.313413 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -432.329095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.329095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.329095 (E_RNA) where: Base-Base interactions energy: -297.715 where: short stacking energy: -129.810 Base-Backbone interact. energy: -0.197 local terms energy: -134.416897 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -31.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -328.019652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.019652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.019652 (E_RNA) where: Base-Base interactions energy: -210.260 where: short stacking energy: -91.939 Base-Backbone interact. energy: 2.462 local terms energy: -120.222210 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -16.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -263.654316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.654316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.654316 (E_RNA) where: Base-Base interactions energy: -140.905 where: short stacking energy: -95.692 Base-Backbone interact. energy: -0.699 local terms energy: -122.049900 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -18.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -268.146128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.146128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.146128 (E_RNA) where: Base-Base interactions energy: -165.184 where: short stacking energy: -80.927 Base-Backbone interact. energy: -0.517 local terms energy: -102.444938 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -10.223 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: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -159.946644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.946644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.946644 (E_RNA) where: Base-Base interactions energy: -67.498 where: short stacking energy: -43.540 Base-Backbone interact. energy: 1.722 local terms energy: -94.170269 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -4.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -141.096679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.096679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.096679 (E_RNA) where: Base-Base interactions energy: -45.096 where: short stacking energy: -42.172 Base-Backbone interact. energy: 1.554 local terms energy: -97.554643 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: 0.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -546.492048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.492048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.492048 (E_RNA) where: Base-Base interactions energy: -381.153 where: short stacking energy: -166.673 Base-Backbone interact. energy: -0.376 local terms energy: -164.963216 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -504.958079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.958079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.958079 (E_RNA) where: Base-Base interactions energy: -342.653 where: short stacking energy: -153.219 Base-Backbone interact. energy: -0.556 local terms energy: -161.749296 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -474.841471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.841471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.841471 (E_RNA) where: Base-Base interactions energy: -317.582 where: short stacking energy: -140.145 Base-Backbone interact. energy: -0.144 local terms energy: -157.115503 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -41.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -453.411943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.411943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.411943 (E_RNA) where: Base-Base interactions energy: -303.971 where: short stacking energy: -136.288 Base-Backbone interact. energy: 0.522 local terms energy: -149.962980 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -425.504299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.504299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.504299 (E_RNA) where: Base-Base interactions energy: -276.640 where: short stacking energy: -123.884 Base-Backbone interact. energy: -0.409 local terms energy: -148.454611 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -260.938022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.938022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.938022 (E_RNA) where: Base-Base interactions energy: -144.157 where: short stacking energy: -96.591 Base-Backbone interact. energy: 1.802 local terms energy: -118.582824 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -19.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -313.645701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.645701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.645701 (E_RNA) where: Base-Base interactions energy: -206.260 where: short stacking energy: -92.333 Base-Backbone interact. energy: -0.534 local terms energy: -106.851929 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -15.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -249.766000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.766000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.766000 (E_RNA) where: Base-Base interactions energy: -146.264 where: short stacking energy: -89.431 Base-Backbone interact. energy: -2.331 local terms energy: -101.171636 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -6.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -153.048155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.048155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.048155 (E_RNA) where: Base-Base interactions energy: -65.440 where: short stacking energy: -56.930 Base-Backbone interact. energy: -0.274 local terms energy: -87.334474 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -0.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -152.209538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.209538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.209538 (E_RNA) where: Base-Base interactions energy: -58.937 where: short stacking energy: -41.912 Base-Backbone interact. energy: -0.101 local terms energy: -93.171768 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -6.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -533.895820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.895820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.895820 (E_RNA) where: Base-Base interactions energy: -360.533 where: short stacking energy: -168.366 Base-Backbone interact. energy: -0.068 local terms energy: -173.295476 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -50.843 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: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -514.339871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.339871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.339871 (E_RNA) where: Base-Base interactions energy: -350.655 where: short stacking energy: -147.020 Base-Backbone interact. energy: -1.380 local terms energy: -162.304670 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -40.957 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: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -470.325648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.325648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.325648 (E_RNA) where: Base-Base interactions energy: -315.122 where: short stacking energy: -138.832 Base-Backbone interact. energy: -0.051 local terms energy: -155.152568 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -40.751 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: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -452.843673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.843673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.843673 (E_RNA) where: Base-Base interactions energy: -317.739 where: short stacking energy: -148.872 Base-Backbone interact. energy: -0.974 local terms energy: -134.131367 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -12.466 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: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -429.434319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.434319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.434319 (E_RNA) where: Base-Base interactions energy: -297.914 where: short stacking energy: -135.942 Base-Backbone interact. energy: -0.811 local terms energy: -130.709453 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -265.084157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.084157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.084157 (E_RNA) where: Base-Base interactions energy: -155.419 where: short stacking energy: -107.138 Base-Backbone interact. energy: -0.418 local terms energy: -109.247609 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -6.304 tors. eta vs tors. theta energy: -24.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -274.517882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.517882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.517882 (E_RNA) where: Base-Base interactions energy: -152.254 where: short stacking energy: -88.007 Base-Backbone interact. energy: -0.867 local terms energy: -121.396657 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -20.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -292.983432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.983432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.983432 (E_RNA) where: Base-Base interactions energy: -173.833 where: short stacking energy: -91.744 Base-Backbone interact. energy: -1.284 local terms energy: -117.866346 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -20.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -176.725050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.725050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.725050 (E_RNA) where: Base-Base interactions energy: -75.105 where: short stacking energy: -65.282 Base-Backbone interact. energy: -0.163 local terms energy: -101.457432 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -9.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -155.229027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.229027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.229027 (E_RNA) where: Base-Base interactions energy: -47.597 where: short stacking energy: -47.597 Base-Backbone interact. energy: -0.139 local terms energy: -107.493138 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: 1.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -534.787519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.787519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.787519 (E_RNA) where: Base-Base interactions energy: -372.554 where: short stacking energy: -157.577 Base-Backbone interact. energy: -0.250 local terms energy: -161.983640 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -510.446773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.446773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.446773 (E_RNA) where: Base-Base interactions energy: -354.083 where: short stacking energy: -150.453 Base-Backbone interact. energy: -0.543 local terms energy: -155.821242 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -40.712 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: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -473.484093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.484093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.484093 (E_RNA) where: Base-Base interactions energy: -331.722 where: short stacking energy: -140.863 Base-Backbone interact. energy: 0.394 local terms energy: -142.156768 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -438.264432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.264432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.264432 (E_RNA) where: Base-Base interactions energy: -303.218 where: short stacking energy: -127.541 Base-Backbone interact. energy: 0.291 local terms energy: -135.337633 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -29.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -429.284855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.284855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.284855 (E_RNA) where: Base-Base interactions energy: -287.323 where: short stacking energy: -122.144 Base-Backbone interact. energy: 1.327 local terms energy: -143.288685 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -28.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -293.780401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.780401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.780401 (E_RNA) where: Base-Base interactions energy: -182.139 where: short stacking energy: -85.414 Base-Backbone interact. energy: -0.716 local terms energy: -110.925350 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -17.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -273.986644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.986644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.986644 (E_RNA) where: Base-Base interactions energy: -165.664 where: short stacking energy: -79.619 Base-Backbone interact. energy: 1.770 local terms energy: -110.092220 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -10.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -310.317614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.317614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.317614 (E_RNA) where: Base-Base interactions energy: -207.927 where: short stacking energy: -78.562 Base-Backbone interact. energy: 2.198 local terms energy: -104.589187 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -9.036 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: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -150.584316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.584316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.584316 (E_RNA) where: Base-Base interactions energy: -64.226 where: short stacking energy: -59.580 Base-Backbone interact. energy: -1.266 local terms energy: -85.092506 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -1.036 tors. eta vs tors. theta energy: -3.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -148.509564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.509564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.509564 (E_RNA) where: Base-Base interactions energy: -56.198 where: short stacking energy: -53.220 Base-Backbone interact. energy: 0.940 local terms energy: -93.250754 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -7.810 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: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -509.317216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.317216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.317216 (E_RNA) where: Base-Base interactions energy: -355.780 where: short stacking energy: -151.019 Base-Backbone interact. energy: -0.619 local terms energy: -152.918441 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -518.807154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.807154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.807154 (E_RNA) where: Base-Base interactions energy: -365.972 where: short stacking energy: -153.203 Base-Backbone interact. energy: -0.224 local terms energy: -152.611976 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -19.159 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: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -444.427378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.427378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.427378 (E_RNA) where: Base-Base interactions energy: -298.655 where: short stacking energy: -131.237 Base-Backbone interact. energy: -0.759 local terms energy: -145.013087 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -30.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -473.937750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.937750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.937750 (E_RNA) where: Base-Base interactions energy: -324.105 where: short stacking energy: -143.331 Base-Backbone interact. energy: -0.270 local terms energy: -149.562896 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -37.321 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: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -440.072271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.072271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.072271 (E_RNA) where: Base-Base interactions energy: -298.967 where: short stacking energy: -124.257 Base-Backbone interact. energy: -0.879 local terms energy: -140.226041 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -289.011765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.011765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.011765 (E_RNA) where: Base-Base interactions energy: -168.122 where: short stacking energy: -96.520 Base-Backbone interact. energy: -0.473 local terms energy: -120.417142 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -19.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -318.382730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.382730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.382730 (E_RNA) where: Base-Base interactions energy: -202.886 where: short stacking energy: -92.566 Base-Backbone interact. energy: -0.231 local terms energy: -115.264944 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -15.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -236.090518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.090518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.090518 (E_RNA) where: Base-Base interactions energy: -121.108 where: short stacking energy: -70.139 Base-Backbone interact. energy: 1.733 local terms energy: -116.716110 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -21.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -150.631576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.631576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.631576 (E_RNA) where: Base-Base interactions energy: -53.711 where: short stacking energy: -51.978 Base-Backbone interact. energy: 0.080 local terms energy: -96.999830 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -4.611 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: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -146.760207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.760207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.760207 (E_RNA) where: Base-Base interactions energy: -62.618 where: short stacking energy: -46.503 Base-Backbone interact. energy: 1.716 local terms energy: -85.858671 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -1.368 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: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -517.603378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.603378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.603378 (E_RNA) where: Base-Base interactions energy: -356.281 where: short stacking energy: -155.367 Base-Backbone interact. energy: -0.704 local terms energy: -160.619009 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -37.464 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: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -531.754244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.754244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.754244 (E_RNA) where: Base-Base interactions energy: -378.471 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.701 local terms energy: -152.582718 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -447.889669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.889669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.889669 (E_RNA) where: Base-Base interactions energy: -307.215 where: short stacking energy: -120.210 Base-Backbone interact. energy: 0.731 local terms energy: -141.405820 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -33.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -443.155192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.155192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.155192 (E_RNA) where: Base-Base interactions energy: -306.556 where: short stacking energy: -141.090 Base-Backbone interact. energy: -0.278 local terms energy: -136.321114 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -463.618445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.618445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.618445 (E_RNA) where: Base-Base interactions energy: -318.230 where: short stacking energy: -143.993 Base-Backbone interact. energy: -0.039 local terms energy: -145.349525 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -346.231542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.231542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.231542 (E_RNA) where: Base-Base interactions energy: -215.308 where: short stacking energy: -97.770 Base-Backbone interact. energy: -0.464 local terms energy: -130.459803 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -25.811 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: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -239.334348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.334348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.334348 (E_RNA) where: Base-Base interactions energy: -129.923 where: short stacking energy: -70.542 Base-Backbone interact. energy: 1.214 local terms energy: -110.624901 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -8.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -233.949528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.949528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.949528 (E_RNA) where: Base-Base interactions energy: -140.229 where: short stacking energy: -60.714 Base-Backbone interact. energy: -0.577 local terms energy: -93.143500 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -5.898 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: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -151.562163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.562163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.562163 (E_RNA) where: Base-Base interactions energy: -65.355 where: short stacking energy: -38.337 Base-Backbone interact. energy: -0.736 local terms energy: -85.471366 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -2.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -146.462887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.462887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.462887 (E_RNA) where: Base-Base interactions energy: -60.676 where: short stacking energy: -55.336 Base-Backbone interact. energy: 2.854 local terms energy: -88.641210 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -0.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -525.196798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.196798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.196798 (E_RNA) where: Base-Base interactions energy: -370.975 where: short stacking energy: -161.956 Base-Backbone interact. energy: -0.090 local terms energy: -154.131787 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -540.394340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.394340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.394340 (E_RNA) where: Base-Base interactions energy: -376.809 where: short stacking energy: -163.510 Base-Backbone interact. energy: -0.030 local terms energy: -163.555310 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -462.102469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.102469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.102469 (E_RNA) where: Base-Base interactions energy: -318.727 where: short stacking energy: -138.590 Base-Backbone interact. energy: -0.654 local terms energy: -142.721143 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -432.968962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.968962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.968962 (E_RNA) where: Base-Base interactions energy: -289.899 where: short stacking energy: -128.131 Base-Backbone interact. energy: 1.315 local terms energy: -144.384809 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -466.701387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.701387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.701387 (E_RNA) where: Base-Base interactions energy: -323.630 where: short stacking energy: -139.312 Base-Backbone interact. energy: 0.338 local terms energy: -143.409758 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -385.892309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.892309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.892309 (E_RNA) where: Base-Base interactions energy: -243.154 where: short stacking energy: -128.637 Base-Backbone interact. energy: -0.657 local terms energy: -142.081983 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -34.133 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: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -264.240172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.240172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.240172 (E_RNA) where: Base-Base interactions energy: -156.364 where: short stacking energy: -71.630 Base-Backbone interact. energy: -1.420 local terms energy: -106.456340 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -2.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -227.445695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.445695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.445695 (E_RNA) where: Base-Base interactions energy: -122.993 where: short stacking energy: -74.758 Base-Backbone interact. energy: 0.266 local terms energy: -104.718009 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -9.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -152.958479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.958479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.958479 (E_RNA) where: Base-Base interactions energy: -62.166 where: short stacking energy: -59.979 Base-Backbone interact. energy: -0.158 local terms energy: -90.634184 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -149.682126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.682126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.682126 (E_RNA) where: Base-Base interactions energy: -57.061 where: short stacking energy: -42.695 Base-Backbone interact. energy: 0.200 local terms energy: -92.821078 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -0.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -518.694860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.694860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.694860 (E_RNA) where: Base-Base interactions energy: -363.080 where: short stacking energy: -151.406 Base-Backbone interact. energy: -1.501 local terms energy: -154.113588 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -45.536 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: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -541.582401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.582401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.582401 (E_RNA) where: Base-Base interactions energy: -379.984 where: short stacking energy: -161.484 Base-Backbone interact. energy: -0.795 local terms energy: -160.803144 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -458.764187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.764187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.764187 (E_RNA) where: Base-Base interactions energy: -313.543 where: short stacking energy: -140.993 Base-Backbone interact. energy: -0.139 local terms energy: -145.081952 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -35.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -471.561048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.561048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.561048 (E_RNA) where: Base-Base interactions energy: -320.654 where: short stacking energy: -129.776 Base-Backbone interact. energy: -1.060 local terms energy: -149.846828 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -421.180871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.180871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.180871 (E_RNA) where: Base-Base interactions energy: -289.939 where: short stacking energy: -131.741 Base-Backbone interact. energy: -0.180 local terms energy: -131.061559 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -34.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -261.722533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.722533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.722533 (E_RNA) where: Base-Base interactions energy: -148.641 where: short stacking energy: -77.240 Base-Backbone interact. energy: -0.859 local terms energy: -112.222311 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -386.063823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.063823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.063823 (E_RNA) where: Base-Base interactions energy: -255.774 where: short stacking energy: -111.446 Base-Backbone interact. energy: -0.799 local terms energy: -129.490700 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -32.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -212.832177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.832177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.832177 (E_RNA) where: Base-Base interactions energy: -114.629 where: short stacking energy: -64.546 Base-Backbone interact. energy: 5.539 local terms energy: -103.741999 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -14.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -170.162371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.162371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.162371 (E_RNA) where: Base-Base interactions energy: -78.086 where: short stacking energy: -52.780 Base-Backbone interact. energy: -0.281 local terms energy: -91.794696 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -5.141 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: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -134.595048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.595048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.595048 (E_RNA) where: Base-Base interactions energy: -46.888 where: short stacking energy: -46.888 Base-Backbone interact. energy: -0.313 local terms energy: -87.394141 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -0.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -534.632171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.632171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.632171 (E_RNA) where: Base-Base interactions energy: -370.036 where: short stacking energy: -157.744 Base-Backbone interact. energy: -0.509 local terms energy: -164.087677 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -504.167439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.167439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.167439 (E_RNA) where: Base-Base interactions energy: -345.838 where: short stacking energy: -153.458 Base-Backbone interact. energy: -0.130 local terms energy: -158.198970 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -469.959403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.959403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.959403 (E_RNA) where: Base-Base interactions energy: -320.795 where: short stacking energy: -138.973 Base-Backbone interact. energy: -0.359 local terms energy: -148.805260 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -33.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -441.415805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.415805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.415805 (E_RNA) where: Base-Base interactions energy: -302.567 where: short stacking energy: -138.979 Base-Backbone interact. energy: -0.301 local terms energy: -138.547596 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -29.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -405.982361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.982361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.982361 (E_RNA) where: Base-Base interactions energy: -281.432 where: short stacking energy: -121.558 Base-Backbone interact. energy: -0.244 local terms energy: -124.305702 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -28.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -285.214562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.214562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.214562 (E_RNA) where: Base-Base interactions energy: -166.015 where: short stacking energy: -88.962 Base-Backbone interact. energy: -0.121 local terms energy: -119.078257 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -17.867 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: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -254.216567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.216567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.216567 (E_RNA) where: Base-Base interactions energy: -141.297 where: short stacking energy: -90.680 Base-Backbone interact. energy: -0.252 local terms energy: -112.667561 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -20.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -325.490896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.490896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.490896 (E_RNA) where: Base-Base interactions energy: -212.760 where: short stacking energy: -91.894 Base-Backbone interact. energy: -0.680 local terms energy: -112.050080 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -25.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -133.729642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.729642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.729642 (E_RNA) where: Base-Base interactions energy: -47.450 where: short stacking energy: -45.769 Base-Backbone interact. energy: -0.514 local terms energy: -85.766112 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: 4.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -162.018597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.018597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.018597 (E_RNA) where: Base-Base interactions energy: -58.878 where: short stacking energy: -54.830 Base-Backbone interact. energy: 0.737 local terms energy: -103.878255 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -9.920 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: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -545.547330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.547330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.547330 (E_RNA) where: Base-Base interactions energy: -370.141 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.044 local terms energy: -175.362831 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -54.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -510.878577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.878577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.878577 (E_RNA) where: Base-Base interactions energy: -351.280 where: short stacking energy: -150.837 Base-Backbone interact. energy: -1.316 local terms energy: -158.282517 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -22.511 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: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -494.874820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.874820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.874820 (E_RNA) where: Base-Base interactions energy: -336.508 where: short stacking energy: -144.893 Base-Backbone interact. energy: -0.104 local terms energy: -158.262430 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -41.262 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: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -427.070291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.070291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.070291 (E_RNA) where: Base-Base interactions energy: -288.999 where: short stacking energy: -140.556 Base-Backbone interact. energy: -0.331 local terms energy: -137.740260 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -34.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -419.762483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.762483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.762483 (E_RNA) where: Base-Base interactions energy: -284.118 where: short stacking energy: -121.539 Base-Backbone interact. energy: -0.269 local terms energy: -135.374881 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -30.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -300.064544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.064544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.064544 (E_RNA) where: Base-Base interactions energy: -187.841 where: short stacking energy: -98.882 Base-Backbone interact. energy: 1.363 local terms energy: -113.586732 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -18.033 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: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -229.883966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.883966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.883966 (E_RNA) where: Base-Base interactions energy: -133.664 where: short stacking energy: -67.940 Base-Backbone interact. energy: 1.433 local terms energy: -97.652814 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -8.817 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: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -311.225719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.225719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.225719 (E_RNA) where: Base-Base interactions energy: -212.138 where: short stacking energy: -97.641 Base-Backbone interact. energy: 0.788 local terms energy: -99.875434 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -22.353 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: 79 Temperature: 1.300000 Total energy: -175.489609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.489609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.489609 (E_RNA) where: Base-Base interactions energy: -76.874 where: short stacking energy: -64.474 Base-Backbone interact. energy: -1.262 local terms energy: -97.353865 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -5.087 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: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -149.869635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.869635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.869635 (E_RNA) where: Base-Base interactions energy: -51.667 where: short stacking energy: -50.311 Base-Backbone interact. energy: 0.480 local terms energy: -98.682172 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: 0.415 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: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -526.720491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.720491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.720491 (E_RNA) where: Base-Base interactions energy: -367.378 where: short stacking energy: -167.496 Base-Backbone interact. energy: -0.243 local terms energy: -159.098882 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -488.256015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.256015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.256015 (E_RNA) where: Base-Base interactions energy: -343.557 where: short stacking energy: -144.622 Base-Backbone interact. energy: -0.266 local terms energy: -144.432387 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -38.574 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: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -483.814047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.814047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.814047 (E_RNA) where: Base-Base interactions energy: -326.909 where: short stacking energy: -147.781 Base-Backbone interact. energy: -0.151 local terms energy: -156.753740 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -41.519 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: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -428.071162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.071162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.071162 (E_RNA) where: Base-Base interactions energy: -292.519 where: short stacking energy: -131.988 Base-Backbone interact. energy: -0.036 local terms energy: -135.516120 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -420.098983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.098983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.098983 (E_RNA) where: Base-Base interactions energy: -292.553 where: short stacking energy: -130.546 Base-Backbone interact. energy: -0.271 local terms energy: -127.274687 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -33.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -320.930995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.930995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.930995 (E_RNA) where: Base-Base interactions energy: -196.714 where: short stacking energy: -95.640 Base-Backbone interact. energy: -0.481 local terms energy: -123.735225 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -21.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -320.121385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.121385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.121385 (E_RNA) where: Base-Base interactions energy: -205.372 where: short stacking energy: -89.252 Base-Backbone interact. energy: -1.674 local terms energy: -113.075349 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -15.674 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: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -223.589360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.589360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.589360 (E_RNA) where: Base-Base interactions energy: -122.749 where: short stacking energy: -75.424 Base-Backbone interact. energy: -0.944 local terms energy: -99.895821 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -10.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -154.840886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.840886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.840886 (E_RNA) where: Base-Base interactions energy: -58.152 where: short stacking energy: -53.982 Base-Backbone interact. energy: 2.273 local terms energy: -98.961568 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -6.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -154.028123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.028123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.028123 (E_RNA) where: Base-Base interactions energy: -67.380 where: short stacking energy: -53.549 Base-Backbone interact. energy: -0.683 local terms energy: -85.964927 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -5.993 tors. eta vs tors. theta energy: -6.868 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: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -536.810632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.810632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.810632 (E_RNA) where: Base-Base interactions energy: -377.379 where: short stacking energy: -155.858 Base-Backbone interact. energy: -0.876 local terms energy: -158.554758 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -500.525024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.525024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.525024 (E_RNA) where: Base-Base interactions energy: -349.104 where: short stacking energy: -138.757 Base-Backbone interact. energy: -0.832 local terms energy: -150.589503 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -469.769100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.769100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.769100 (E_RNA) where: Base-Base interactions energy: -308.509 where: short stacking energy: -150.628 Base-Backbone interact. energy: -0.395 local terms energy: -160.865340 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -43.137 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: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -434.245021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.245021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.245021 (E_RNA) where: Base-Base interactions energy: -288.364 where: short stacking energy: -129.316 Base-Backbone interact. energy: -0.076 local terms energy: -145.804426 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -32.901 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: 81 Temperature: 1.100000 Total energy: -430.868071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.868071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.868071 (E_RNA) where: Base-Base interactions energy: -295.993 where: short stacking energy: -124.897 Base-Backbone interact. energy: -0.282 local terms energy: -134.593004 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -280.724997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.724997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.724997 (E_RNA) where: Base-Base interactions energy: -175.576 where: short stacking energy: -86.549 Base-Backbone interact. energy: -0.332 local terms energy: -104.816805 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -19.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -299.518735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.518735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.518735 (E_RNA) where: Base-Base interactions energy: -195.684 where: short stacking energy: -99.470 Base-Backbone interact. energy: -1.658 local terms energy: -102.177538 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -16.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -241.138744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.138744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.138744 (E_RNA) where: Base-Base interactions energy: -135.746 where: short stacking energy: -63.834 Base-Backbone interact. energy: -0.851 local terms energy: -104.541539 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -5.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -147.508432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.508432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.508432 (E_RNA) where: Base-Base interactions energy: -63.485 where: short stacking energy: -50.897 Base-Backbone interact. energy: 2.133 local terms energy: -86.156273 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -7.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -155.300194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.300194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.300194 (E_RNA) where: Base-Base interactions energy: -70.303 where: short stacking energy: -54.183 Base-Backbone interact. energy: 0.207 local terms energy: -85.203466 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -7.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -544.290432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.290432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.290432 (E_RNA) where: Base-Base interactions energy: -385.619 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.218 local terms energy: -158.452893 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -509.238255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.238255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.238255 (E_RNA) where: Base-Base interactions energy: -360.911 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.587 local terms energy: -147.740541 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -481.843263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.843263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.843263 (E_RNA) where: Base-Base interactions energy: -326.103 where: short stacking energy: -148.915 Base-Backbone interact. energy: -0.085 local terms energy: -155.655253 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -43.136 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: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -411.714118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.714118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.714118 (E_RNA) where: Base-Base interactions energy: -278.346 where: short stacking energy: -126.682 Base-Backbone interact. energy: -0.320 local terms energy: -133.047866 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -438.780206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.780206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.780206 (E_RNA) where: Base-Base interactions energy: -306.071 where: short stacking energy: -129.034 Base-Backbone interact. energy: 1.114 local terms energy: -133.822830 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -298.091380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.091380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.091380 (E_RNA) where: Base-Base interactions energy: -174.278 where: short stacking energy: -89.502 Base-Backbone interact. energy: 0.799 local terms energy: -124.612851 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -17.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -308.436043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.436043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.436043 (E_RNA) where: Base-Base interactions energy: -192.506 where: short stacking energy: -98.477 Base-Backbone interact. energy: -0.586 local terms energy: -115.343712 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -20.412 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: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -245.518604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.518604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.518604 (E_RNA) where: Base-Base interactions energy: -128.392 where: short stacking energy: -86.701 Base-Backbone interact. energy: -0.256 local terms energy: -116.870827 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -21.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -146.426370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.426370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.426370 (E_RNA) where: Base-Base interactions energy: -63.120 where: short stacking energy: -51.418 Base-Backbone interact. energy: -0.342 local terms energy: -82.965002 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -3.585 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: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -155.945322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.945322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.945322 (E_RNA) where: Base-Base interactions energy: -45.996 where: short stacking energy: -40.333 Base-Backbone interact. energy: -0.810 local terms energy: -109.139308 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -6.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -550.415031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.415031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.415031 (E_RNA) where: Base-Base interactions energy: -388.137 where: short stacking energy: -159.349 Base-Backbone interact. energy: 0.000 local terms energy: -162.278428 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -47.720 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: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -511.362229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.362229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.362229 (E_RNA) where: Base-Base interactions energy: -354.929 where: short stacking energy: -157.246 Base-Backbone interact. energy: -0.492 local terms energy: -155.940711 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -474.864109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.864109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.864109 (E_RNA) where: Base-Base interactions energy: -324.274 where: short stacking energy: -141.607 Base-Backbone interact. energy: -0.320 local terms energy: -150.270660 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -427.564738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.564738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.564738 (E_RNA) where: Base-Base interactions energy: -283.865 where: short stacking energy: -120.839 Base-Backbone interact. energy: -2.448 local terms energy: -141.251399 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -31.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -424.386550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.386550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.386550 (E_RNA) where: Base-Base interactions energy: -278.863 where: short stacking energy: -129.784 Base-Backbone interact. energy: -0.826 local terms energy: -144.697745 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -282.388668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.388668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.388668 (E_RNA) where: Base-Base interactions energy: -184.046 where: short stacking energy: -88.770 Base-Backbone interact. energy: -0.550 local terms energy: -97.793056 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -17.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -309.796239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.796239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.796239 (E_RNA) where: Base-Base interactions energy: -200.454 where: short stacking energy: -87.097 Base-Backbone interact. energy: -0.308 local terms energy: -109.033722 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -14.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -241.696945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.696945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.696945 (E_RNA) where: Base-Base interactions energy: -139.648 where: short stacking energy: -67.480 Base-Backbone interact. energy: -1.015 local terms energy: -101.034616 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: -13.337 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: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -146.987728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.987728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.987728 (E_RNA) where: Base-Base interactions energy: -51.165 where: short stacking energy: -36.835 Base-Backbone interact. energy: -0.223 local terms energy: -95.600152 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -3.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -153.512990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.512990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.512990 (E_RNA) where: Base-Base interactions energy: -64.049 where: short stacking energy: -46.899 Base-Backbone interact. energy: 0.968 local terms energy: -90.432018 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -0.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -552.778235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.778235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.778235 (E_RNA) where: Base-Base interactions energy: -378.338 where: short stacking energy: -163.713 Base-Backbone interact. energy: -0.172 local terms energy: -174.267749 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -514.541505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.541505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.541505 (E_RNA) where: Base-Base interactions energy: -362.948 where: short stacking energy: -151.547 Base-Backbone interact. energy: -0.832 local terms energy: -150.762097 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -40.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -473.380486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.380486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.380486 (E_RNA) where: Base-Base interactions energy: -319.599 where: short stacking energy: -152.957 Base-Backbone interact. energy: -0.106 local terms energy: -153.675636 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -42.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -437.019242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.019242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.019242 (E_RNA) where: Base-Base interactions energy: -303.217 where: short stacking energy: -126.499 Base-Backbone interact. energy: -0.607 local terms energy: -133.195568 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -35.193 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: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -400.529944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.529944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.529944 (E_RNA) where: Base-Base interactions energy: -270.661 where: short stacking energy: -125.173 Base-Backbone interact. energy: -0.771 local terms energy: -129.097877 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -30.065 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: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -304.028271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.028271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.028271 (E_RNA) where: Base-Base interactions energy: -191.053 where: short stacking energy: -88.287 Base-Backbone interact. energy: -1.794 local terms energy: -111.181276 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -15.399 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: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -354.105530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.105530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.105530 (E_RNA) where: Base-Base interactions energy: -231.361 where: short stacking energy: -96.657 Base-Backbone interact. energy: -2.575 local terms energy: -120.169271 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -19.618 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: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -218.581168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.581168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.581168 (E_RNA) where: Base-Base interactions energy: -127.964 where: short stacking energy: -60.790 Base-Backbone interact. energy: -1.343 local terms energy: -89.273701 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -6.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -158.702663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.702663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.702663 (E_RNA) where: Base-Base interactions energy: -68.336 where: short stacking energy: -57.102 Base-Backbone interact. energy: 1.313 local terms energy: -91.679944 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: 0.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -139.949746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.949746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.949746 (E_RNA) where: Base-Base interactions energy: -56.742 where: short stacking energy: -29.131 Base-Backbone interact. energy: 0.188 local terms energy: -83.395578 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: 4.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -549.349968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.349968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.349968 (E_RNA) where: Base-Base interactions energy: -380.678 where: short stacking energy: -159.109 Base-Backbone interact. energy: -0.071 local terms energy: -168.600982 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -511.109937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.109937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.109937 (E_RNA) where: Base-Base interactions energy: -360.528 where: short stacking energy: -158.924 Base-Backbone interact. energy: -0.166 local terms energy: -150.415750 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -480.336240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.336240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.336240 (E_RNA) where: Base-Base interactions energy: -320.290 where: short stacking energy: -139.959 Base-Backbone interact. energy: -0.324 local terms energy: -159.722856 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -446.684478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.684478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.684478 (E_RNA) where: Base-Base interactions energy: -304.584 where: short stacking energy: -132.930 Base-Backbone interact. energy: 0.058 local terms energy: -142.157938 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -422.337735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.337735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.337735 (E_RNA) where: Base-Base interactions energy: -285.424 where: short stacking energy: -126.812 Base-Backbone interact. energy: -0.017 local terms energy: -136.896070 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -31.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -352.951479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.951479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.951479 (E_RNA) where: Base-Base interactions energy: -229.234 where: short stacking energy: -102.102 Base-Backbone interact. energy: -0.574 local terms energy: -123.143238 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -18.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -294.309277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.309277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.309277 (E_RNA) where: Base-Base interactions energy: -171.694 where: short stacking energy: -86.127 Base-Backbone interact. energy: -0.611 local terms energy: -122.003887 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -17.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -234.222334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.222334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.222334 (E_RNA) where: Base-Base interactions energy: -133.170 where: short stacking energy: -81.172 Base-Backbone interact. energy: -0.373 local terms energy: -100.679684 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -10.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -153.262572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.262572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.262572 (E_RNA) where: Base-Base interactions energy: -57.301 where: short stacking energy: -53.788 Base-Backbone interact. energy: -0.477 local terms energy: -95.484714 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -6.567 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: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -154.346440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.346440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.346440 (E_RNA) where: Base-Base interactions energy: -58.322 where: short stacking energy: -52.842 Base-Backbone interact. energy: -0.322 local terms energy: -95.701631 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -11.722 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: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -524.663659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.663659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.663659 (E_RNA) where: Base-Base interactions energy: -369.668 where: short stacking energy: -160.694 Base-Backbone interact. energy: -0.657 local terms energy: -154.338339 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -42.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -537.118401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.118401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.118401 (E_RNA) where: Base-Base interactions energy: -377.785 where: short stacking energy: -152.119 Base-Backbone interact. energy: -0.502 local terms energy: -158.830617 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -475.240667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.240667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.240667 (E_RNA) where: Base-Base interactions energy: -326.059 where: short stacking energy: -146.093 Base-Backbone interact. energy: -0.669 local terms energy: -148.512633 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -455.615779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.615779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.615779 (E_RNA) where: Base-Base interactions energy: -309.054 where: short stacking energy: -141.406 Base-Backbone interact. energy: -1.195 local terms energy: -145.365969 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -418.694761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.694761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.694761 (E_RNA) where: Base-Base interactions energy: -279.592 where: short stacking energy: -122.831 Base-Backbone interact. energy: -0.684 local terms energy: -138.418720 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -29.525 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: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -363.930452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.930452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.930452 (E_RNA) where: Base-Base interactions energy: -235.795 where: short stacking energy: -110.814 Base-Backbone interact. energy: 0.636 local terms energy: -128.771861 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -296.755556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.755556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.755556 (E_RNA) where: Base-Base interactions energy: -180.083 where: short stacking energy: -106.894 Base-Backbone interact. energy: -0.693 local terms energy: -115.978899 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -24.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -261.879513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.879513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.879513 (E_RNA) where: Base-Base interactions energy: -155.545 where: short stacking energy: -77.856 Base-Backbone interact. energy: -0.804 local terms energy: -105.530567 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -17.720 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: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -171.374350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.374350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.374350 (E_RNA) where: Base-Base interactions energy: -73.473 where: short stacking energy: -62.617 Base-Backbone interact. energy: -1.163 local terms energy: -96.738587 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -7.300 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: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -173.239019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.239019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.239019 (E_RNA) where: Base-Base interactions energy: -81.788 where: short stacking energy: -44.764 Base-Backbone interact. energy: -0.538 local terms energy: -90.912889 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -12.298 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -6.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -532.247910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.247910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.247910 (E_RNA) where: Base-Base interactions energy: -362.099 where: short stacking energy: -155.396 Base-Backbone interact. energy: -0.790 local terms energy: -169.359194 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -488.916745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.916745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.916745 (E_RNA) where: Base-Base interactions energy: -324.759 where: short stacking energy: -141.661 Base-Backbone interact. energy: -0.500 local terms energy: -163.657864 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -42.109 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: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -525.501920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.501920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.501920 (E_RNA) where: Base-Base interactions energy: -373.282 where: short stacking energy: -156.206 Base-Backbone interact. energy: -0.098 local terms energy: -152.121721 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -44.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -450.645363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.645363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.645363 (E_RNA) where: Base-Base interactions energy: -318.720 where: short stacking energy: -140.716 Base-Backbone interact. energy: -0.872 local terms energy: -131.053341 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -33.509 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: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -427.412168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.412168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.412168 (E_RNA) where: Base-Base interactions energy: -299.179 where: short stacking energy: -130.284 Base-Backbone interact. energy: -0.229 local terms energy: -128.004603 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -26.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -386.432251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.432251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.432251 (E_RNA) where: Base-Base interactions energy: -252.123 where: short stacking energy: -106.153 Base-Backbone interact. energy: -0.768 local terms energy: -133.541003 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -26.937 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: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -312.059163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.059163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.059163 (E_RNA) where: Base-Base interactions energy: -187.527 where: short stacking energy: -108.420 Base-Backbone interact. energy: 1.593 local terms energy: -126.124788 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -20.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -276.349854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.349854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.349854 (E_RNA) where: Base-Base interactions energy: -166.659 where: short stacking energy: -91.273 Base-Backbone interact. energy: 1.056 local terms energy: -110.746310 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -16.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -153.638436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.638436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.638436 (E_RNA) where: Base-Base interactions energy: -66.488 where: short stacking energy: -31.710 Base-Backbone interact. energy: -0.860 local terms energy: -86.289907 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: 1.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -167.506464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.506464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.506464 (E_RNA) where: Base-Base interactions energy: -72.212 where: short stacking energy: -34.679 Base-Backbone interact. energy: 0.952 local terms energy: -96.246687 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: 1.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -530.735892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.735892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.735892 (E_RNA) where: Base-Base interactions energy: -375.769 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.187 local terms energy: -154.779720 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -489.750812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.750812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.750812 (E_RNA) where: Base-Base interactions energy: -329.573 where: short stacking energy: -144.740 Base-Backbone interact. energy: -1.432 local terms energy: -158.746707 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -509.057398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.057398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.057398 (E_RNA) where: Base-Base interactions energy: -351.712 where: short stacking energy: -150.924 Base-Backbone interact. energy: -1.324 local terms energy: -156.020692 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -40.487 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: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -443.131749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.131749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.131749 (E_RNA) where: Base-Base interactions energy: -297.870 where: short stacking energy: -123.998 Base-Backbone interact. energy: -1.537 local terms energy: -143.724624 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -33.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -418.159924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.159924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.159924 (E_RNA) where: Base-Base interactions energy: -276.183 where: short stacking energy: -123.499 Base-Backbone interact. energy: 0.096 local terms energy: -142.073053 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -417.804711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.804711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.804711 (E_RNA) where: Base-Base interactions energy: -278.599 where: short stacking energy: -132.805 Base-Backbone interact. energy: -0.163 local terms energy: -139.042434 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -291.034778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.034778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.034778 (E_RNA) where: Base-Base interactions energy: -175.951 where: short stacking energy: -102.354 Base-Backbone interact. energy: -0.315 local terms energy: -114.769004 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -299.323378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.323378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.323378 (E_RNA) where: Base-Base interactions energy: -182.696 where: short stacking energy: -89.753 Base-Backbone interact. energy: -0.470 local terms energy: -116.157450 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -24.179 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: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -161.742046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.742046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.742046 (E_RNA) where: Base-Base interactions energy: -67.821 where: short stacking energy: -42.407 Base-Backbone interact. energy: -0.628 local terms energy: -93.293371 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -2.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -156.120985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.120985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.120985 (E_RNA) where: Base-Base interactions energy: -51.562 where: short stacking energy: -42.102 Base-Backbone interact. energy: -1.724 local terms energy: -102.834816 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -18.525 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: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -535.644973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.644973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.644973 (E_RNA) where: Base-Base interactions energy: -376.637 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.990 local terms energy: -158.017453 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -44.278 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: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -492.645946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.645946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.645946 (E_RNA) where: Base-Base interactions energy: -332.665 where: short stacking energy: -142.091 Base-Backbone interact. energy: -0.056 local terms energy: -159.924970 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -517.948749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.948749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.948749 (E_RNA) where: Base-Base interactions energy: -370.612 where: short stacking energy: -160.763 Base-Backbone interact. energy: -0.492 local terms energy: -146.844543 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -452.251367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.251367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.251367 (E_RNA) where: Base-Base interactions energy: -313.540 where: short stacking energy: -131.660 Base-Backbone interact. energy: -0.916 local terms energy: -137.795315 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -398.465957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.465957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.465957 (E_RNA) where: Base-Base interactions energy: -263.218 where: short stacking energy: -134.287 Base-Backbone interact. energy: 1.428 local terms energy: -136.675644 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -420.319870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.319870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.319870 (E_RNA) where: Base-Base interactions energy: -285.457 where: short stacking energy: -127.454 Base-Backbone interact. energy: 3.765 local terms energy: -138.628476 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -34.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -295.248216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.248216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.248216 (E_RNA) where: Base-Base interactions energy: -178.180 where: short stacking energy: -97.484 Base-Backbone interact. energy: -0.673 local terms energy: -116.395155 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -18.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -284.454141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.454141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.454141 (E_RNA) where: Base-Base interactions energy: -172.718 where: short stacking energy: -88.492 Base-Backbone interact. energy: -0.109 local terms energy: -111.627505 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -160.447088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.447088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.447088 (E_RNA) where: Base-Base interactions energy: -78.617 where: short stacking energy: -68.138 Base-Backbone interact. energy: -0.400 local terms energy: -81.430917 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -5.782 tors. eta vs tors. theta energy: -2.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -146.370825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.370825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.370825 (E_RNA) where: Base-Base interactions energy: -45.861 where: short stacking energy: -45.666 Base-Backbone interact. energy: -0.236 local terms energy: -100.273920 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -4.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -526.636292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.636292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.636292 (E_RNA) where: Base-Base interactions energy: -366.200 where: short stacking energy: -156.986 Base-Backbone interact. energy: -1.039 local terms energy: -159.397111 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -44.079 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: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -484.215821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.215821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.215821 (E_RNA) where: Base-Base interactions energy: -331.683 where: short stacking energy: -143.585 Base-Backbone interact. energy: -0.025 local terms energy: -152.507747 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -516.009432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.009432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.009432 (E_RNA) where: Base-Base interactions energy: -363.765 where: short stacking energy: -155.644 Base-Backbone interact. energy: -0.296 local terms energy: -151.948112 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -455.472428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.472428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.472428 (E_RNA) where: Base-Base interactions energy: -310.456 where: short stacking energy: -128.095 Base-Backbone interact. energy: -0.214 local terms energy: -144.802913 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -37.229 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: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -409.188169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.188169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.188169 (E_RNA) where: Base-Base interactions energy: -264.632 where: short stacking energy: -128.200 Base-Backbone interact. energy: -0.505 local terms energy: -144.051238 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -443.935721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.935721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.935721 (E_RNA) where: Base-Base interactions energy: -320.456 where: short stacking energy: -119.519 Base-Backbone interact. energy: -1.253 local terms energy: -122.227304 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -26.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -310.849865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.849865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.849865 (E_RNA) where: Base-Base interactions energy: -189.749 where: short stacking energy: -110.013 Base-Backbone interact. energy: -1.242 local terms energy: -119.858229 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -22.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -271.040239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.040239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.040239 (E_RNA) where: Base-Base interactions energy: -161.767 where: short stacking energy: -74.853 Base-Backbone interact. energy: -0.213 local terms energy: -109.059613 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -16.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -155.888011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.888011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.888011 (E_RNA) where: Base-Base interactions energy: -67.837 where: short stacking energy: -67.309 Base-Backbone interact. energy: 2.877 local terms energy: -90.928091 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -10.026 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: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -154.745410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.745410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.745410 (E_RNA) where: Base-Base interactions energy: -82.038 where: short stacking energy: -68.791 Base-Backbone interact. energy: -0.435 local terms energy: -72.272104 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -7.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -520.043748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.043748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.043748 (E_RNA) where: Base-Base interactions energy: -361.599 where: short stacking energy: -150.568 Base-Backbone interact. energy: -0.330 local terms energy: -158.114551 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -42.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -507.048927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.048927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.048927 (E_RNA) where: Base-Base interactions energy: -346.239 where: short stacking energy: -157.432 Base-Backbone interact. energy: -0.418 local terms energy: -160.392343 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -474.212843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.212843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.212843 (E_RNA) where: Base-Base interactions energy: -321.955 where: short stacking energy: -135.994 Base-Backbone interact. energy: -0.598 local terms energy: -151.659964 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -466.533810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.533810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.533810 (E_RNA) where: Base-Base interactions energy: -328.950 where: short stacking energy: -140.370 Base-Backbone interact. energy: -0.281 local terms energy: -137.302757 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -383.728020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.728020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.728020 (E_RNA) where: Base-Base interactions energy: -258.403 where: short stacking energy: -117.341 Base-Backbone interact. energy: -0.754 local terms energy: -124.571395 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -27.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -426.621847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.621847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.621847 (E_RNA) where: Base-Base interactions energy: -309.922 where: short stacking energy: -120.986 Base-Backbone interact. energy: -0.090 local terms energy: -116.609826 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -24.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -287.511489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.511489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.511489 (E_RNA) where: Base-Base interactions energy: -166.199 where: short stacking energy: -89.973 Base-Backbone interact. energy: 0.963 local terms energy: -122.275887 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -25.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -194.783832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.783832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.783832 (E_RNA) where: Base-Base interactions energy: -107.066 where: short stacking energy: -58.914 Base-Backbone interact. energy: -0.514 local terms energy: -87.203198 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -5.766 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: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -209.185091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.185091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.185091 (E_RNA) where: Base-Base interactions energy: -107.807 where: short stacking energy: -64.918 Base-Backbone interact. energy: -0.287 local terms energy: -101.090663 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: 1.243 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: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -197.862328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.862328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.862328 (E_RNA) where: Base-Base interactions energy: -116.360 where: short stacking energy: -79.981 Base-Backbone interact. energy: -0.875 local terms energy: -80.626496 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -11.167 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: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -531.303389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.303389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.303389 (E_RNA) where: Base-Base interactions energy: -362.504 where: short stacking energy: -170.856 Base-Backbone interact. energy: 0.029 local terms energy: -168.828439 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -515.029608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.029608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.029608 (E_RNA) where: Base-Base interactions energy: -362.576 where: short stacking energy: -150.513 Base-Backbone interact. energy: -0.866 local terms energy: -151.587844 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -475.620303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.620303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.620303 (E_RNA) where: Base-Base interactions energy: -334.371 where: short stacking energy: -143.661 Base-Backbone interact. energy: -0.274 local terms energy: -140.974427 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -41.403 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: 92 Temperature: 1.050000 Total energy: -451.948989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.948989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.948989 (E_RNA) where: Base-Base interactions energy: -318.329 where: short stacking energy: -140.460 Base-Backbone interact. energy: -0.780 local terms energy: -132.840299 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -31.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -438.691351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.691351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.691351 (E_RNA) where: Base-Base interactions energy: -304.029 where: short stacking energy: -132.485 Base-Backbone interact. energy: -1.932 local terms energy: -132.730447 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -31.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -382.877687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.877687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.877687 (E_RNA) where: Base-Base interactions energy: -248.497 where: short stacking energy: -117.395 Base-Backbone interact. energy: -0.278 local terms energy: -134.102786 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -25.792 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: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -279.646560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.646560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.646560 (E_RNA) where: Base-Base interactions energy: -164.818 where: short stacking energy: -87.727 Base-Backbone interact. energy: -0.443 local terms energy: -114.385515 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -20.040 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: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -168.131068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.131068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.131068 (E_RNA) where: Base-Base interactions energy: -59.955 where: short stacking energy: -56.636 Base-Backbone interact. energy: -0.091 local terms energy: -108.084351 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -12.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -207.766989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.766989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.766989 (E_RNA) where: Base-Base interactions energy: -110.947 where: short stacking energy: -66.677 Base-Backbone interact. energy: 0.994 local terms energy: -97.814494 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -6.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -201.915664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.915664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.915664 (E_RNA) where: Base-Base interactions energy: -112.062 where: short stacking energy: -62.018 Base-Backbone interact. energy: -0.811 local terms energy: -89.042759 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -3.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -530.876190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.876190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.876190 (E_RNA) where: Base-Base interactions energy: -373.097 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.079 local terms energy: -157.700052 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -44.521 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: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -528.784791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.784791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.784791 (E_RNA) where: Base-Base interactions energy: -368.882 where: short stacking energy: -156.519 Base-Backbone interact. energy: -0.666 local terms energy: -159.237308 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -45.503 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: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -485.609635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.609635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.609635 (E_RNA) where: Base-Base interactions energy: -331.578 where: short stacking energy: -137.462 Base-Backbone interact. energy: -0.047 local terms energy: -153.984607 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -452.028984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.028984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.028984 (E_RNA) where: Base-Base interactions energy: -317.722 where: short stacking energy: -141.822 Base-Backbone interact. energy: -0.612 local terms energy: -133.694772 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -32.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -447.941479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.941479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.941479 (E_RNA) where: Base-Base interactions energy: -303.961 where: short stacking energy: -134.401 Base-Backbone interact. energy: -0.125 local terms energy: -143.855368 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -375.773381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.773381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.773381 (E_RNA) where: Base-Base interactions energy: -246.358 where: short stacking energy: -111.905 Base-Backbone interact. energy: -0.841 local terms energy: -128.575053 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -28.232 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: 93 Temperature: 1.200000 Total energy: -265.057997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.057997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.057997 (E_RNA) where: Base-Base interactions energy: -155.985 where: short stacking energy: -71.581 Base-Backbone interact. energy: 1.511 local terms energy: -110.584124 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -19.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -224.231389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.231389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.231389 (E_RNA) where: Base-Base interactions energy: -112.874 where: short stacking energy: -71.196 Base-Backbone interact. energy: 0.136 local terms energy: -111.493333 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -15.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -154.043158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.043158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.043158 (E_RNA) where: Base-Base interactions energy: -65.805 where: short stacking energy: -54.263 Base-Backbone interact. energy: -0.329 local terms energy: -87.909424 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: 2.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -212.409324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.409324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.409324 (E_RNA) where: Base-Base interactions energy: -117.193 where: short stacking energy: -58.664 Base-Backbone interact. energy: -0.937 local terms energy: -94.279671 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: 4.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -532.483548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.483548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.483548 (E_RNA) where: Base-Base interactions energy: -371.802 where: short stacking energy: -156.329 Base-Backbone interact. energy: -0.120 local terms energy: -160.561795 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -44.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -522.314813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.314813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.314813 (E_RNA) where: Base-Base interactions energy: -360.424 where: short stacking energy: -169.243 Base-Backbone interact. energy: -1.198 local terms energy: -160.693494 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -44.598 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: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -477.786362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.786362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.786362 (E_RNA) where: Base-Base interactions energy: -329.472 where: short stacking energy: -144.426 Base-Backbone interact. energy: -0.258 local terms energy: -148.056464 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -34.944 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: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -437.948670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.948670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.948670 (E_RNA) where: Base-Base interactions energy: -303.867 where: short stacking energy: -127.431 Base-Backbone interact. energy: -0.508 local terms energy: -133.574011 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -29.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -457.153968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.153968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.153968 (E_RNA) where: Base-Base interactions energy: -324.459 where: short stacking energy: -132.373 Base-Backbone interact. energy: -1.573 local terms energy: -131.122446 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -28.378 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: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -372.810476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.810476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.810476 (E_RNA) where: Base-Base interactions energy: -241.762 where: short stacking energy: -111.509 Base-Backbone interact. energy: 1.382 local terms energy: -132.430891 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -24.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -252.216894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.216894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.216894 (E_RNA) where: Base-Base interactions energy: -150.079 where: short stacking energy: -80.559 Base-Backbone interact. energy: 3.496 local terms energy: -105.633071 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -12.783 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: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -169.960975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.960975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.960975 (E_RNA) where: Base-Base interactions energy: -71.119 where: short stacking energy: -64.116 Base-Backbone interact. energy: -1.559 local terms energy: -97.283534 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -8.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -207.014229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.014229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.014229 (E_RNA) where: Base-Base interactions energy: -100.994 where: short stacking energy: -62.372 Base-Backbone interact. energy: -0.639 local terms energy: -105.381121 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -7.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -149.822657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.822657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.822657 (E_RNA) where: Base-Base interactions energy: -58.071 where: short stacking energy: -49.038 Base-Backbone interact. energy: 0.063 local terms energy: -91.814668 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -0.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -536.497422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.497422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.497422 (E_RNA) where: Base-Base interactions energy: -369.898 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.053 local terms energy: -166.546297 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -508.790493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.790493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.790493 (E_RNA) where: Base-Base interactions energy: -349.660 where: short stacking energy: -144.704 Base-Backbone interact. energy: -0.231 local terms energy: -158.899579 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -19.765 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: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -482.541034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.541034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.541034 (E_RNA) where: Base-Base interactions energy: -334.922 where: short stacking energy: -135.895 Base-Backbone interact. energy: -0.257 local terms energy: -147.361696 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -37.204 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: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -476.205450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.205450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.205450 (E_RNA) where: Base-Base interactions energy: -332.749 where: short stacking energy: -136.280 Base-Backbone interact. energy: -0.228 local terms energy: -143.228422 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -37.687 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: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -428.624656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.624656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.624656 (E_RNA) where: Base-Base interactions energy: -296.069 where: short stacking energy: -128.146 Base-Backbone interact. energy: -0.198 local terms energy: -132.357195 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -32.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -358.636090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.636090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.636090 (E_RNA) where: Base-Base interactions energy: -237.725 where: short stacking energy: -105.930 Base-Backbone interact. energy: 0.183 local terms energy: -121.093785 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -15.334 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: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -214.317390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.317390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.317390 (E_RNA) where: Base-Base interactions energy: -100.720 where: short stacking energy: -66.072 Base-Backbone interact. energy: -0.756 local terms energy: -112.841389 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -10.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -231.357172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.357172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.357172 (E_RNA) where: Base-Base interactions energy: -135.624 where: short stacking energy: -77.763 Base-Backbone interact. energy: 0.569 local terms energy: -96.302058 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -12.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -149.910667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.910667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.910667 (E_RNA) where: Base-Base interactions energy: -63.731 where: short stacking energy: -49.424 Base-Backbone interact. energy: -0.580 local terms energy: -85.600080 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -5.216 tors. eta vs tors. theta energy: -11.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -158.066819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.066819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.066819 (E_RNA) where: Base-Base interactions energy: -57.919 where: short stacking energy: -56.984 Base-Backbone interact. energy: -0.293 local terms energy: -99.855182 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -5.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -522.121804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.121804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.121804 (E_RNA) where: Base-Base interactions energy: -362.630 where: short stacking energy: -158.822 Base-Backbone interact. energy: -0.843 local terms energy: -158.648292 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -43.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -527.534951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.534951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.534951 (E_RNA) where: Base-Base interactions energy: -368.157 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.060 local terms energy: -159.317737 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -44.183 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: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -497.233550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.233550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.233550 (E_RNA) where: Base-Base interactions energy: -338.064 where: short stacking energy: -148.564 Base-Backbone interact. energy: -0.186 local terms energy: -158.983896 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -476.423206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.423206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.423206 (E_RNA) where: Base-Base interactions energy: -319.832 where: short stacking energy: -144.462 Base-Backbone interact. energy: -0.038 local terms energy: -156.552882 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -41.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -418.167807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.167807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.167807 (E_RNA) where: Base-Base interactions energy: -278.259 where: short stacking energy: -129.651 Base-Backbone interact. energy: -0.276 local terms energy: -139.632043 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -30.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -389.041615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.041615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.041615 (E_RNA) where: Base-Base interactions energy: -260.830 where: short stacking energy: -112.198 Base-Backbone interact. energy: -0.579 local terms energy: -127.633013 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -31.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -263.054029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.054029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.054029 (E_RNA) where: Base-Base interactions energy: -152.130 where: short stacking energy: -70.577 Base-Backbone interact. energy: -0.181 local terms energy: -110.742885 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -14.829 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: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -179.784998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.784998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.784998 (E_RNA) where: Base-Base interactions energy: -80.350 where: short stacking energy: -55.473 Base-Backbone interact. energy: 1.003 local terms energy: -100.438145 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -12.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -178.196242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.196242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.196242 (E_RNA) where: Base-Base interactions energy: -80.243 where: short stacking energy: -56.280 Base-Backbone interact. energy: -0.223 local terms energy: -97.730234 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -6.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -144.736207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.736207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.736207 (E_RNA) where: Base-Base interactions energy: -55.114 where: short stacking energy: -48.433 Base-Backbone interact. energy: -0.738 local terms energy: -88.884094 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -3.375 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: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -533.613045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.613045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.613045 (E_RNA) where: Base-Base interactions energy: -372.089 where: short stacking energy: -154.537 Base-Backbone interact. energy: -0.174 local terms energy: -161.349181 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -40.818 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: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -521.488638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.488638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.488638 (E_RNA) where: Base-Base interactions energy: -365.292 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.111 local terms energy: -156.085618 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -499.792213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.792213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.792213 (E_RNA) where: Base-Base interactions energy: -351.169 where: short stacking energy: -151.413 Base-Backbone interact. energy: -0.169 local terms energy: -148.454157 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -42.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -470.004720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.004720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.004720 (E_RNA) where: Base-Base interactions energy: -319.321 where: short stacking energy: -133.341 Base-Backbone interact. energy: -0.128 local terms energy: -150.555596 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -417.252299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.252299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.252299 (E_RNA) where: Base-Base interactions energy: -290.836 where: short stacking energy: -122.305 Base-Backbone interact. energy: -1.066 local terms energy: -125.350372 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -406.693018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.693018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.693018 (E_RNA) where: Base-Base interactions energy: -264.318 where: short stacking energy: -127.965 Base-Backbone interact. energy: -0.121 local terms energy: -142.254274 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -31.699 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: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -280.013927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.013927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.013927 (E_RNA) where: Base-Base interactions energy: -173.800 where: short stacking energy: -76.628 Base-Backbone interact. energy: -0.524 local terms energy: -105.689704 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -11.629 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: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -181.985949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.985949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.985949 (E_RNA) where: Base-Base interactions energy: -83.321 where: short stacking energy: -53.017 Base-Backbone interact. energy: -0.379 local terms energy: -98.285816 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -5.851 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: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -157.931576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.931576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.931576 (E_RNA) where: Base-Base interactions energy: -68.293 where: short stacking energy: -65.295 Base-Backbone interact. energy: 0.360 local terms energy: -89.997706 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -3.246 tors. eta vs tors. theta energy: -2.327 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: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -150.250221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.250221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.250221 (E_RNA) where: Base-Base interactions energy: -55.571 where: short stacking energy: -44.768 Base-Backbone interact. energy: -0.313 local terms energy: -94.365678 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -5.277 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: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -544.354980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.354980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.354980 (E_RNA) where: Base-Base interactions energy: -382.877 where: short stacking energy: -164.960 Base-Backbone interact. energy: -0.104 local terms energy: -161.373585 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -522.659952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.659952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.659952 (E_RNA) where: Base-Base interactions energy: -367.036 where: short stacking energy: -167.147 Base-Backbone interact. energy: -0.133 local terms energy: -155.490599 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -484.737680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.737680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.737680 (E_RNA) where: Base-Base interactions energy: -344.979 where: short stacking energy: -154.380 Base-Backbone interact. energy: -1.272 local terms energy: -138.486884 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -471.953697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.953697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.953697 (E_RNA) where: Base-Base interactions energy: -318.919 where: short stacking energy: -140.718 Base-Backbone interact. energy: -0.081 local terms energy: -152.953168 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -415.669582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.669582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.669582 (E_RNA) where: Base-Base interactions energy: -283.504 where: short stacking energy: -122.422 Base-Backbone interact. energy: -0.348 local terms energy: -131.817307 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -388.577200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.577200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.577200 (E_RNA) where: Base-Base interactions energy: -270.902 where: short stacking energy: -114.661 Base-Backbone interact. energy: -0.121 local terms energy: -117.554638 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -23.360 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: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -267.667563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.667563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.667563 (E_RNA) where: Base-Base interactions energy: -168.411 where: short stacking energy: -71.389 Base-Backbone interact. energy: -0.335 local terms energy: -98.920956 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -9.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -220.962720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.962720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.962720 (E_RNA) where: Base-Base interactions energy: -111.351 where: short stacking energy: -78.249 Base-Backbone interact. energy: -0.033 local terms energy: -109.579309 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -18.367 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: 98 Temperature: 1.300000 Total energy: -150.151506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.151506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.151506 (E_RNA) where: Base-Base interactions energy: -59.787 where: short stacking energy: -58.162 Base-Backbone interact. energy: -0.337 local terms energy: -90.028092 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -7.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -143.037808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.037808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.037808 (E_RNA) where: Base-Base interactions energy: -55.141 where: short stacking energy: -40.511 Base-Backbone interact. energy: 1.067 local terms energy: -88.963578 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -3.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -544.942278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.942278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.942278 (E_RNA) where: Base-Base interactions energy: -376.973 where: short stacking energy: -166.085 Base-Backbone interact. energy: -0.193 local terms energy: -167.775961 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -25.098 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: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -522.850078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.850078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.850078 (E_RNA) where: Base-Base interactions energy: -360.729 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.500 local terms energy: -161.620375 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -508.142839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.142839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.142839 (E_RNA) where: Base-Base interactions energy: -347.514 where: short stacking energy: -139.752 Base-Backbone interact. energy: -0.146 local terms energy: -160.483109 where: bonds (distance) C4'-P energy: -35.274 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -470.535325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.535325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.535325 (E_RNA) where: Base-Base interactions energy: -325.818 where: short stacking energy: -123.965 Base-Backbone interact. energy: -0.938 local terms energy: -143.779223 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -29.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -425.650487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.650487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.650487 (E_RNA) where: Base-Base interactions energy: -297.598 where: short stacking energy: -135.356 Base-Backbone interact. energy: -0.844 local terms energy: -127.208383 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -32.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -384.262057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.262057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.262057 (E_RNA) where: Base-Base interactions energy: -257.699 where: short stacking energy: -119.168 Base-Backbone interact. energy: 0.278 local terms energy: -126.840813 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -27.237 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: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -276.902161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.902161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.902161 (E_RNA) where: Base-Base interactions energy: -175.473 where: short stacking energy: -93.392 Base-Backbone interact. energy: -1.051 local terms energy: -100.378021 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -13.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -247.976316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.976316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.976316 (E_RNA) where: Base-Base interactions energy: -141.575 where: short stacking energy: -65.863 Base-Backbone interact. energy: -0.445 local terms energy: -105.956523 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -13.148 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: 99 Temperature: 1.300000 Total energy: -152.425235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.425235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.425235 (E_RNA) where: Base-Base interactions energy: -68.348 where: short stacking energy: -52.015 Base-Backbone interact. energy: -0.411 local terms energy: -83.666832 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -6.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -156.613270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.613270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.613270 (E_RNA) where: Base-Base interactions energy: -60.970 where: short stacking energy: -57.860 Base-Backbone interact. energy: -0.563 local terms energy: -95.080070 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -2.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -544.548746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.548746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.548746 (E_RNA) where: Base-Base interactions energy: -373.806 where: short stacking energy: -164.181 Base-Backbone interact. energy: -0.148 local terms energy: -170.594390 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -46.218 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: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -507.735786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.735786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.735786 (E_RNA) where: Base-Base interactions energy: -348.663 where: short stacking energy: -154.625 Base-Backbone interact. energy: -0.175 local terms energy: -158.897519 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -503.259163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.259163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.259163 (E_RNA) where: Base-Base interactions energy: -354.543 where: short stacking energy: -153.443 Base-Backbone interact. energy: -0.135 local terms energy: -148.581396 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -460.672345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.672345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.672345 (E_RNA) where: Base-Base interactions energy: -313.564 where: short stacking energy: -138.198 Base-Backbone interact. energy: -0.340 local terms energy: -146.768607 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -409.837236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.837236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.837236 (E_RNA) where: Base-Base interactions energy: -286.176 where: short stacking energy: -123.212 Base-Backbone interact. energy: -1.518 local terms energy: -122.143560 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -30.366 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: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -392.106400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.106400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.106400 (E_RNA) where: Base-Base interactions energy: -260.855 where: short stacking energy: -130.257 Base-Backbone interact. energy: 1.795 local terms energy: -133.046327 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -281.590144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.590144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.590144 (E_RNA) where: Base-Base interactions energy: -175.004 where: short stacking energy: -87.874 Base-Backbone interact. energy: -0.471 local terms energy: -106.115111 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -24.871 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: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -283.081364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.081364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.081364 (E_RNA) where: Base-Base interactions energy: -180.443 where: short stacking energy: -78.216 Base-Backbone interact. energy: -1.644 local terms energy: -100.994919 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -10.985 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: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -163.627588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.627588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.627588 (E_RNA) where: Base-Base interactions energy: -68.590 where: short stacking energy: -62.424 Base-Backbone interact. energy: -0.148 local terms energy: -94.889586 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -3.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -155.334393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.334393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.334393 (E_RNA) where: Base-Base interactions energy: -62.029 where: short stacking energy: -48.122 Base-Backbone interact. energy: 0.675 local terms energy: -93.980532 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: 0.412 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: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -549.577330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.577330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.577330 (E_RNA) where: Base-Base interactions energy: -382.947 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.906 local terms energy: -165.724224 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -507.464432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.464432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.464432 (E_RNA) where: Base-Base interactions energy: -348.833 where: short stacking energy: -152.357 Base-Backbone interact. energy: -0.930 local terms energy: -157.700675 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -492.590345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.590345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.590345 (E_RNA) where: Base-Base interactions energy: -330.595 where: short stacking energy: -149.964 Base-Backbone interact. energy: -0.822 local terms energy: -161.173378 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -443.451381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.451381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.451381 (E_RNA) where: Base-Base interactions energy: -291.544 where: short stacking energy: -131.300 Base-Backbone interact. energy: 0.612 local terms energy: -152.519545 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -464.872057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.872057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.872057 (E_RNA) where: Base-Base interactions energy: -309.134 where: short stacking energy: -138.234 Base-Backbone interact. energy: -0.318 local terms energy: -155.420622 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -396.279217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.279217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.279217 (E_RNA) where: Base-Base interactions energy: -258.559 where: short stacking energy: -114.176 Base-Backbone interact. energy: -0.449 local terms energy: -137.270881 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -248.927119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.927119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.927119 (E_RNA) where: Base-Base interactions energy: -138.536 where: short stacking energy: -77.180 Base-Backbone interact. energy: 0.070 local terms energy: -110.460902 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -13.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -287.000314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.000314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.000314 (E_RNA) where: Base-Base interactions energy: -178.523 where: short stacking energy: -82.350 Base-Backbone interact. energy: -1.476 local terms energy: -107.001847 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -17.170 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: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -154.041840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.041840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.041840 (E_RNA) where: Base-Base interactions energy: -48.164 where: short stacking energy: -48.364 Base-Backbone interact. energy: -0.140 local terms energy: -105.737898 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -5.952 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: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -158.672322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.672322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.672322 (E_RNA) where: Base-Base interactions energy: -65.481 where: short stacking energy: -59.925 Base-Backbone interact. energy: 0.205 local terms energy: -93.396420 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -7.045 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: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -549.346477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.346477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.346477 (E_RNA) where: Base-Base interactions energy: -379.971 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.645 local terms energy: -168.730260 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -528.575764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.575764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.575764 (E_RNA) where: Base-Base interactions energy: -373.130 where: short stacking energy: -156.300 Base-Backbone interact. energy: -0.644 local terms energy: -154.801884 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -451.813265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.813265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.813265 (E_RNA) where: Base-Base interactions energy: -301.592 where: short stacking energy: -136.586 Base-Backbone interact. energy: -0.722 local terms energy: -149.498865 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -478.271980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.271980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.271980 (E_RNA) where: Base-Base interactions energy: -334.295 where: short stacking energy: -143.726 Base-Backbone interact. energy: -1.096 local terms energy: -142.880689 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -394.384202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.384202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.384202 (E_RNA) where: Base-Base interactions energy: -248.238 where: short stacking energy: -109.837 Base-Backbone interact. energy: 1.658 local terms energy: -147.804078 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -437.856606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.856606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.856606 (E_RNA) where: Base-Base interactions energy: -296.665 where: short stacking energy: -129.718 Base-Backbone interact. energy: -0.422 local terms energy: -140.770339 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -295.122945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.122945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.122945 (E_RNA) where: Base-Base interactions energy: -181.396 where: short stacking energy: -100.817 Base-Backbone interact. energy: -0.533 local terms energy: -113.194904 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -18.464 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: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -225.557173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.557173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.557173 (E_RNA) where: Base-Base interactions energy: -117.752 where: short stacking energy: -72.632 Base-Backbone interact. energy: -0.400 local terms energy: -107.405571 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -19.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -145.674476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.674476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.674476 (E_RNA) where: Base-Base interactions energy: -67.944 where: short stacking energy: -52.148 Base-Backbone interact. energy: -0.768 local terms energy: -76.962587 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -5.001 tors. eta vs tors. theta energy: -3.725 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: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -162.940898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.940898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.940898 (E_RNA) where: Base-Base interactions energy: -58.175 where: short stacking energy: -33.603 Base-Backbone interact. energy: 2.325 local terms energy: -107.090983 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -2.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -521.165194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.165194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.165194 (E_RNA) where: Base-Base interactions energy: -362.440 where: short stacking energy: -148.098 Base-Backbone interact. energy: -0.869 local terms energy: -157.856500 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -540.842197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.842197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.842197 (E_RNA) where: Base-Base interactions energy: -372.974 where: short stacking energy: -168.534 Base-Backbone interact. energy: -0.040 local terms energy: -167.828796 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -49.602 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: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -446.228655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.228655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.228655 (E_RNA) where: Base-Base interactions energy: -301.793 where: short stacking energy: -139.110 Base-Backbone interact. energy: 0.307 local terms energy: -144.742713 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -383.410653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.410653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.410653 (E_RNA) where: Base-Base interactions energy: -241.707 where: short stacking energy: -113.593 Base-Backbone interact. energy: -0.804 local terms energy: -140.899737 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -25.147 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: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -470.991750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.991750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.991750 (E_RNA) where: Base-Base interactions energy: -331.581 where: short stacking energy: -137.716 Base-Backbone interact. energy: -0.535 local terms energy: -138.875541 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -385.987866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.987866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.987866 (E_RNA) where: Base-Base interactions energy: -250.021 where: short stacking energy: -112.402 Base-Backbone interact. energy: -0.178 local terms energy: -135.789022 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -31.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -285.179624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.179624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.179624 (E_RNA) where: Base-Base interactions energy: -184.584 where: short stacking energy: -96.538 Base-Backbone interact. energy: -1.120 local terms energy: -99.475666 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -16.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -232.300859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.300859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.300859 (E_RNA) where: Base-Base interactions energy: -118.061 where: short stacking energy: -61.618 Base-Backbone interact. energy: -1.502 local terms energy: -112.738600 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -12.323 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: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -160.604391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.604391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.604391 (E_RNA) where: Base-Base interactions energy: -58.921 where: short stacking energy: -58.041 Base-Backbone interact. energy: -0.114 local terms energy: -101.569083 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -2.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -188.889352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.889352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.889352 (E_RNA) where: Base-Base interactions energy: -87.529 where: short stacking energy: -47.616 Base-Backbone interact. energy: -0.391 local terms energy: -100.969923 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -3.955 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: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -539.416032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.416032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.416032 (E_RNA) where: Base-Base interactions energy: -376.211 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.275 local terms energy: -162.930936 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -523.251913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.251913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.251913 (E_RNA) where: Base-Base interactions energy: -364.128 where: short stacking energy: -150.309 Base-Backbone interact. energy: -0.110 local terms energy: -159.013848 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -442.297918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.297918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.297918 (E_RNA) where: Base-Base interactions energy: -299.213 where: short stacking energy: -144.632 Base-Backbone interact. energy: -1.649 local terms energy: -141.436236 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -33.732 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: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -420.306020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.306020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.306020 (E_RNA) where: Base-Base interactions energy: -280.476 where: short stacking energy: -140.299 Base-Backbone interact. energy: -0.941 local terms energy: -138.888576 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -34.918 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: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -484.746862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.746862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.746862 (E_RNA) where: Base-Base interactions energy: -329.701 where: short stacking energy: -141.294 Base-Backbone interact. energy: -0.660 local terms energy: -154.385822 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -392.964120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.964120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.964120 (E_RNA) where: Base-Base interactions energy: -256.707 where: short stacking energy: -125.832 Base-Backbone interact. energy: -0.195 local terms energy: -136.062429 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -37.705 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: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -305.305240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.305240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.305240 (E_RNA) where: Base-Base interactions energy: -172.809 where: short stacking energy: -88.019 Base-Backbone interact. energy: 1.052 local terms energy: -133.548628 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -19.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -226.156538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.156538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.156538 (E_RNA) where: Base-Base interactions energy: -126.288 where: short stacking energy: -74.960 Base-Backbone interact. energy: 0.618 local terms energy: -100.486746 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -9.002 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: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -155.381030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.381030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.381030 (E_RNA) where: Base-Base interactions energy: -50.557 where: short stacking energy: -52.057 Base-Backbone interact. energy: 0.600 local terms energy: -105.424154 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -4.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -149.461564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.461564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.461564 (E_RNA) where: Base-Base interactions energy: -53.097 where: short stacking energy: -52.475 Base-Backbone interact. energy: 0.248 local terms energy: -96.613140 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -8.153 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: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -547.125849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.125849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.125849 (E_RNA) where: Base-Base interactions energy: -383.722 where: short stacking energy: -160.707 Base-Backbone interact. energy: -1.135 local terms energy: -162.268988 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -522.991388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.991388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.991388 (E_RNA) where: Base-Base interactions energy: -369.114 where: short stacking energy: -145.514 Base-Backbone interact. energy: -0.045 local terms energy: -153.831860 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -41.549 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: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -445.139276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.139276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.139276 (E_RNA) where: Base-Base interactions energy: -299.125 where: short stacking energy: -133.292 Base-Backbone interact. energy: -0.761 local terms energy: -145.253310 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -498.978434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.978434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.978434 (E_RNA) where: Base-Base interactions energy: -349.688 where: short stacking energy: -151.882 Base-Backbone interact. energy: -0.750 local terms energy: -148.540515 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -405.779025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.779025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.779025 (E_RNA) where: Base-Base interactions energy: -277.761 where: short stacking energy: -127.809 Base-Backbone interact. energy: -1.008 local terms energy: -127.009555 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -32.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -408.825355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.825355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.825355 (E_RNA) where: Base-Base interactions energy: -281.249 where: short stacking energy: -126.543 Base-Backbone interact. energy: -0.532 local terms energy: -127.044564 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -298.480789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.480789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.480789 (E_RNA) where: Base-Base interactions energy: -175.411 where: short stacking energy: -88.133 Base-Backbone interact. energy: 0.231 local terms energy: -123.300251 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -16.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -247.433010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.433010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.433010 (E_RNA) where: Base-Base interactions energy: -130.916 where: short stacking energy: -86.279 Base-Backbone interact. energy: -0.298 local terms energy: -116.219063 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -160.124760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.124760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.124760 (E_RNA) where: Base-Base interactions energy: -67.145 where: short stacking energy: -53.225 Base-Backbone interact. energy: -0.372 local terms energy: -92.607022 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -1.953 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: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -137.603015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.603015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.603015 (E_RNA) where: Base-Base interactions energy: -50.300 where: short stacking energy: -40.459 Base-Backbone interact. energy: -0.632 local terms energy: -86.671094 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -1.838 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: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -530.648544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.648544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.648544 (E_RNA) where: Base-Base interactions energy: -363.727 where: short stacking energy: -157.927 Base-Backbone interact. energy: -1.172 local terms energy: -165.750092 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -537.821583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.821583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.821583 (E_RNA) where: Base-Base interactions energy: -377.994 where: short stacking energy: -162.916 Base-Backbone interact. energy: 0.127 local terms energy: -159.954839 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -492.094186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.094186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.094186 (E_RNA) where: Base-Base interactions energy: -360.997 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.232 local terms energy: -130.865720 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -439.812032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.812032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.812032 (E_RNA) where: Base-Base interactions energy: -294.958 where: short stacking energy: -138.656 Base-Backbone interact. energy: -0.237 local terms energy: -144.616769 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -424.184146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.184146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.184146 (E_RNA) where: Base-Base interactions energy: -294.789 where: short stacking energy: -135.278 Base-Backbone interact. energy: 0.059 local terms energy: -129.454361 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -32.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -402.638218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.638218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.638218 (E_RNA) where: Base-Base interactions energy: -287.006 where: short stacking energy: -131.902 Base-Backbone interact. energy: 1.782 local terms energy: -117.414483 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -29.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -294.935064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.935064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.935064 (E_RNA) where: Base-Base interactions energy: -177.594 where: short stacking energy: -71.852 Base-Backbone interact. energy: -0.840 local terms energy: -116.501084 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -12.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -226.289345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.289345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.289345 (E_RNA) where: Base-Base interactions energy: -124.149 where: short stacking energy: -69.978 Base-Backbone interact. energy: -0.362 local terms energy: -101.778251 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -18.879 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: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -145.340843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.340843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.340843 (E_RNA) where: Base-Base interactions energy: -56.007 where: short stacking energy: -37.704 Base-Backbone interact. energy: -1.014 local terms energy: -88.320319 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: 2.170 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: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -159.108026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.108026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.108026 (E_RNA) where: Base-Base interactions energy: -70.015 where: short stacking energy: -66.363 Base-Backbone interact. energy: 0.709 local terms energy: -89.802669 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -5.302 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: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -520.885022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.885022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.885022 (E_RNA) where: Base-Base interactions energy: -357.435 where: short stacking energy: -144.312 Base-Backbone interact. energy: -0.360 local terms energy: -163.089384 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -537.600853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.600853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.600853 (E_RNA) where: Base-Base interactions energy: -373.191 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.297 local terms energy: -164.112833 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -502.725657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.725657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.725657 (E_RNA) where: Base-Base interactions energy: -362.651 where: short stacking energy: -160.320 Base-Backbone interact. energy: -0.219 local terms energy: -139.856003 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -422.352296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.352296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.352296 (E_RNA) where: Base-Base interactions energy: -295.718 where: short stacking energy: -117.251 Base-Backbone interact. energy: -0.283 local terms energy: -126.351140 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -27.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -407.934414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.934414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.934414 (E_RNA) where: Base-Base interactions energy: -278.264 where: short stacking energy: -113.235 Base-Backbone interact. energy: -0.578 local terms energy: -129.092259 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -26.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -406.403165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.403165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.403165 (E_RNA) where: Base-Base interactions energy: -274.402 where: short stacking energy: -130.691 Base-Backbone interact. energy: 0.600 local terms energy: -132.600678 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -314.179922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.179922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.179922 (E_RNA) where: Base-Base interactions energy: -203.329 where: short stacking energy: -94.271 Base-Backbone interact. energy: -0.782 local terms energy: -110.068820 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -14.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -209.725192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.725192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.725192 (E_RNA) where: Base-Base interactions energy: -102.500 where: short stacking energy: -59.844 Base-Backbone interact. energy: -0.220 local terms energy: -107.005791 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -4.195 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: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -153.899983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.899983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.899983 (E_RNA) where: Base-Base interactions energy: -63.474 where: short stacking energy: -55.092 Base-Backbone interact. energy: -1.744 local terms energy: -88.682078 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -138.774853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.774853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.774853 (E_RNA) where: Base-Base interactions energy: -43.916 where: short stacking energy: -37.414 Base-Backbone interact. energy: -0.174 local terms energy: -94.685127 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: 1.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -535.701939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.701939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.701939 (E_RNA) where: Base-Base interactions energy: -383.999 where: short stacking energy: -155.370 Base-Backbone interact. energy: -0.128 local terms energy: -151.574205 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -521.285880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.285880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.285880 (E_RNA) where: Base-Base interactions energy: -369.542 where: short stacking energy: -160.041 Base-Backbone interact. energy: -0.908 local terms energy: -150.835416 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -37.943 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: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -497.783018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.783018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.783018 (E_RNA) where: Base-Base interactions energy: -340.686 where: short stacking energy: -141.689 Base-Backbone interact. energy: -0.911 local terms energy: -156.185893 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -43.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -439.415340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.415340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.415340 (E_RNA) where: Base-Base interactions energy: -295.918 where: short stacking energy: -127.748 Base-Backbone interact. energy: 0.296 local terms energy: -143.793303 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -398.944220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.944220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.944220 (E_RNA) where: Base-Base interactions energy: -262.276 where: short stacking energy: -123.863 Base-Backbone interact. energy: -2.206 local terms energy: -134.462313 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -28.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -375.474209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.474209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.474209 (E_RNA) where: Base-Base interactions energy: -244.294 where: short stacking energy: -119.047 Base-Backbone interact. energy: -1.983 local terms energy: -129.197463 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -33.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -314.341466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.341466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.341466 (E_RNA) where: Base-Base interactions energy: -213.590 where: short stacking energy: -89.731 Base-Backbone interact. energy: -1.138 local terms energy: -99.613933 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -224.055514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.055514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.055514 (E_RNA) where: Base-Base interactions energy: -112.145 where: short stacking energy: -69.019 Base-Backbone interact. energy: -0.034 local terms energy: -111.876110 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -18.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -146.302737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.302737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.302737 (E_RNA) where: Base-Base interactions energy: -56.906 where: short stacking energy: -29.629 Base-Backbone interact. energy: 0.028 local terms energy: -89.423956 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: 5.223 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: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -141.335052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.335052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.335052 (E_RNA) where: Base-Base interactions energy: -51.274 where: short stacking energy: -40.642 Base-Backbone interact. energy: -0.635 local terms energy: -89.426479 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -1.485 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: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -541.498972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.498972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.498972 (E_RNA) where: Base-Base interactions energy: -382.083 where: short stacking energy: -153.558 Base-Backbone interact. energy: -0.273 local terms energy: -159.142987 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -506.113001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.113001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.113001 (E_RNA) where: Base-Base interactions energy: -364.379 where: short stacking energy: -144.108 Base-Backbone interact. energy: -0.715 local terms energy: -141.019177 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -37.485 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: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -495.527405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.527405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.527405 (E_RNA) where: Base-Base interactions energy: -338.324 where: short stacking energy: -149.720 Base-Backbone interact. energy: -1.281 local terms energy: -155.923024 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -450.394208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.394208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.394208 (E_RNA) where: Base-Base interactions energy: -318.104 where: short stacking energy: -139.750 Base-Backbone interact. energy: -0.477 local terms energy: -131.813634 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -424.072405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.072405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.072405 (E_RNA) where: Base-Base interactions energy: -285.977 where: short stacking energy: -129.773 Base-Backbone interact. energy: 0.728 local terms energy: -138.822883 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -32.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -357.626388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.626388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.626388 (E_RNA) where: Base-Base interactions energy: -251.293 where: short stacking energy: -107.898 Base-Backbone interact. energy: -0.048 local terms energy: -106.285206 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -24.255 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: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -313.935859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.935859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.935859 (E_RNA) where: Base-Base interactions energy: -191.104 where: short stacking energy: -90.142 Base-Backbone interact. energy: -0.343 local terms energy: -122.488804 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -212.531569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.531569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.531569 (E_RNA) where: Base-Base interactions energy: -102.630 where: short stacking energy: -57.773 Base-Backbone interact. energy: -1.000 local terms energy: -108.900621 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -12.473 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: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -166.098456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.098456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.098456 (E_RNA) where: Base-Base interactions energy: -64.088 where: short stacking energy: -62.221 Base-Backbone interact. energy: -0.292 local terms energy: -101.718038 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -5.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -146.149624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.149624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.149624 (E_RNA) where: Base-Base interactions energy: -52.782 where: short stacking energy: -50.687 Base-Backbone interact. energy: -0.525 local terms energy: -92.842691 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: 0.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -538.696000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.696000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.696000 (E_RNA) where: Base-Base interactions energy: -377.727 where: short stacking energy: -160.888 Base-Backbone interact. energy: -0.279 local terms energy: -160.689754 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -45.103 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: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -528.658990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.658990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.658990 (E_RNA) where: Base-Base interactions energy: -367.719 where: short stacking energy: -157.513 Base-Backbone interact. energy: -1.198 local terms energy: -159.742317 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -495.450130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.450130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.450130 (E_RNA) where: Base-Base interactions energy: -347.671 where: short stacking energy: -150.000 Base-Backbone interact. energy: -0.507 local terms energy: -147.272899 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -459.672831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.672831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.672831 (E_RNA) where: Base-Base interactions energy: -322.819 where: short stacking energy: -133.408 Base-Backbone interact. energy: -0.968 local terms energy: -135.885763 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -419.588211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.588211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.588211 (E_RNA) where: Base-Base interactions energy: -272.526 where: short stacking energy: -123.348 Base-Backbone interact. energy: -2.841 local terms energy: -144.221240 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -33.697 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: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -382.997821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.997821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.997821 (E_RNA) where: Base-Base interactions energy: -256.720 where: short stacking energy: -100.828 Base-Backbone interact. energy: -0.225 local terms energy: -126.053406 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -21.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -380.039646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.039646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.039646 (E_RNA) where: Base-Base interactions energy: -262.174 where: short stacking energy: -121.682 Base-Backbone interact. energy: -0.379 local terms energy: -117.486448 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -238.889791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.889791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.889791 (E_RNA) where: Base-Base interactions energy: -131.406 where: short stacking energy: -85.420 Base-Backbone interact. energy: -0.218 local terms energy: -107.265703 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -15.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -144.367790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.367790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.367790 (E_RNA) where: Base-Base interactions energy: -47.963 where: short stacking energy: -35.580 Base-Backbone interact. energy: -1.770 local terms energy: -94.634758 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: 0.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -137.601962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.601962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.601962 (E_RNA) where: Base-Base interactions energy: -53.019 where: short stacking energy: -41.102 Base-Backbone interact. energy: -0.527 local terms energy: -84.055220 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: 2.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -535.064744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.064744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.064744 (E_RNA) where: Base-Base interactions energy: -377.314 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.176 local terms energy: -157.574471 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -47.647 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: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -512.024335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.024335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.024335 (E_RNA) where: Base-Base interactions energy: -350.246 where: short stacking energy: -153.243 Base-Backbone interact. energy: -0.536 local terms energy: -161.241778 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -501.516412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.516412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.516412 (E_RNA) where: Base-Base interactions energy: -336.642 where: short stacking energy: -148.640 Base-Backbone interact. energy: -0.730 local terms energy: -164.144542 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -419.169693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.169693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.169693 (E_RNA) where: Base-Base interactions energy: -279.673 where: short stacking energy: -126.361 Base-Backbone interact. energy: -0.366 local terms energy: -139.130621 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -31.189 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: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -428.082662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.082662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.082662 (E_RNA) where: Base-Base interactions energy: -290.636 where: short stacking energy: -132.152 Base-Backbone interact. energy: 1.212 local terms energy: -138.658905 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -33.573 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: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -437.790916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.790916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.790916 (E_RNA) where: Base-Base interactions energy: -300.282 where: short stacking energy: -132.647 Base-Backbone interact. energy: -0.985 local terms energy: -136.523705 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -36.293 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: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -378.302787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.302787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.302787 (E_RNA) where: Base-Base interactions energy: -255.405 where: short stacking energy: -103.633 Base-Backbone interact. energy: -0.299 local terms energy: -122.598244 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -22.241 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: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -241.631168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.631168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.631168 (E_RNA) where: Base-Base interactions energy: -134.188 where: short stacking energy: -86.561 Base-Backbone interact. energy: 0.356 local terms energy: -107.799600 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -13.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -176.555484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.555484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.555484 (E_RNA) where: Base-Base interactions energy: -84.919 where: short stacking energy: -56.804 Base-Backbone interact. energy: 0.176 local terms energy: -91.813120 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -8.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -153.148078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.148078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.148078 (E_RNA) where: Base-Base interactions energy: -52.285 where: short stacking energy: -39.397 Base-Backbone interact. energy: -0.148 local terms energy: -100.715745 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -0.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -517.727022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.727022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.727022 (E_RNA) where: Base-Base interactions energy: -362.185 where: short stacking energy: -164.084 Base-Backbone interact. energy: -1.547 local terms energy: -153.995268 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -502.665116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.665116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.665116 (E_RNA) where: Base-Base interactions energy: -348.279 where: short stacking energy: -151.310 Base-Backbone interact. energy: -0.626 local terms energy: -153.759770 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -495.895627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.895627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.895627 (E_RNA) where: Base-Base interactions energy: -342.985 where: short stacking energy: -140.952 Base-Backbone interact. energy: 1.302 local terms energy: -154.212854 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -406.248310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.248310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.248310 (E_RNA) where: Base-Base interactions energy: -278.104 where: short stacking energy: -116.998 Base-Backbone interact. energy: -0.789 local terms energy: -127.355642 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -29.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -464.422164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.422164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.422164 (E_RNA) where: Base-Base interactions energy: -327.536 where: short stacking energy: -152.484 Base-Backbone interact. energy: -0.016 local terms energy: -136.870201 where: bonds (distance) C4'-P energy: -11.872 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -403.593056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.593056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.593056 (E_RNA) where: Base-Base interactions energy: -269.800 where: short stacking energy: -114.823 Base-Backbone interact. energy: -1.038 local terms energy: -132.755030 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -26.028 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: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -375.392539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.392539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.392539 (E_RNA) where: Base-Base interactions energy: -250.514 where: short stacking energy: -117.289 Base-Backbone interact. energy: -1.611 local terms energy: -123.267050 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -26.617 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: 112 Temperature: 1.250000 Total energy: -257.091318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.091318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.091318 (E_RNA) where: Base-Base interactions energy: -147.349 where: short stacking energy: -101.537 Base-Backbone interact. energy: 0.133 local terms energy: -109.875388 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -16.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -160.665615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.665615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.665615 (E_RNA) where: Base-Base interactions energy: -63.470 where: short stacking energy: -45.833 Base-Backbone interact. energy: -0.238 local terms energy: -96.957528 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -4.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -168.239175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.239175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.239175 (E_RNA) where: Base-Base interactions energy: -81.521 where: short stacking energy: -67.031 Base-Backbone interact. energy: 1.764 local terms energy: -88.481398 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -11.636 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: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -522.097671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.097671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.097671 (E_RNA) where: Base-Base interactions energy: -354.832 where: short stacking energy: -158.596 Base-Backbone interact. energy: -0.808 local terms energy: -166.457577 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -552.273046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.273046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.273046 (E_RNA) where: Base-Base interactions energy: -374.575 where: short stacking energy: -158.138 Base-Backbone interact. energy: -1.028 local terms energy: -176.669840 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -519.441162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.441162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.441162 (E_RNA) where: Base-Base interactions energy: -355.548 where: short stacking energy: -157.969 Base-Backbone interact. energy: -1.036 local terms energy: -162.857457 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -45.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -479.235308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.235308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.235308 (E_RNA) where: Base-Base interactions energy: -324.335 where: short stacking energy: -157.842 Base-Backbone interact. energy: -0.289 local terms energy: -154.611284 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -43.986 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: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -393.636402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.636402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.636402 (E_RNA) where: Base-Base interactions energy: -270.740 where: short stacking energy: -128.016 Base-Backbone interact. energy: -0.804 local terms energy: -122.092985 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -31.406 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: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -367.148830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.148830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.148830 (E_RNA) where: Base-Base interactions energy: -243.320 where: short stacking energy: -113.184 Base-Backbone interact. energy: -0.626 local terms energy: -123.203097 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -423.975399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.975399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.975399 (E_RNA) where: Base-Base interactions energy: -292.999 where: short stacking energy: -118.868 Base-Backbone interact. energy: 0.095 local terms energy: -131.071650 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -28.460 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: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -217.790987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.790987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.790987 (E_RNA) where: Base-Base interactions energy: -118.930 where: short stacking energy: -71.452 Base-Backbone interact. energy: 1.121 local terms energy: -99.982308 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -14.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -175.486842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.486842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.486842 (E_RNA) where: Base-Base interactions energy: -82.328 where: short stacking energy: -58.308 Base-Backbone interact. energy: -0.568 local terms energy: -92.590488 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -7.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -146.108818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.108818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.108818 (E_RNA) where: Base-Base interactions energy: -62.252 where: short stacking energy: -43.158 Base-Backbone interact. energy: -0.678 local terms energy: -83.179132 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: 4.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -553.636013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.636013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.636013 (E_RNA) where: Base-Base interactions energy: -397.975 where: short stacking energy: -166.838 Base-Backbone interact. energy: -1.257 local terms energy: -154.404139 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -512.525750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.525750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.525750 (E_RNA) where: Base-Base interactions energy: -348.550 where: short stacking energy: -154.798 Base-Backbone interact. energy: -0.340 local terms energy: -163.635835 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -46.583 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: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -504.424457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.424457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.424457 (E_RNA) where: Base-Base interactions energy: -337.264 where: short stacking energy: -145.350 Base-Backbone interact. energy: -0.828 local terms energy: -166.333288 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -467.557227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.557227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.557227 (E_RNA) where: Base-Base interactions energy: -310.436 where: short stacking energy: -156.374 Base-Backbone interact. energy: -0.003 local terms energy: -157.118079 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -44.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -410.454691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.454691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.454691 (E_RNA) where: Base-Base interactions energy: -280.846 where: short stacking energy: -121.090 Base-Backbone interact. energy: 1.577 local terms energy: -131.185191 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -34.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -367.859648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.859648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.859648 (E_RNA) where: Base-Base interactions energy: -243.430 where: short stacking energy: -107.547 Base-Backbone interact. energy: -1.012 local terms energy: -123.418382 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -405.678885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.678885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.678885 (E_RNA) where: Base-Base interactions energy: -279.575 where: short stacking energy: -123.029 Base-Backbone interact. energy: 0.354 local terms energy: -126.457987 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -31.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -193.423857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.423857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.423857 (E_RNA) where: Base-Base interactions energy: -76.275 where: short stacking energy: -71.736 Base-Backbone interact. energy: -0.297 local terms energy: -116.851837 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -10.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -161.417045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.417045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.417045 (E_RNA) where: Base-Base interactions energy: -61.999 where: short stacking energy: -60.775 Base-Backbone interact. energy: 0.016 local terms energy: -99.433712 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -8.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -179.247296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.247296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.247296 (E_RNA) where: Base-Base interactions energy: -82.280 where: short stacking energy: -44.725 Base-Backbone interact. energy: 0.081 local terms energy: -97.048275 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: 1.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -546.161064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.161064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.161064 (E_RNA) where: Base-Base interactions energy: -392.206 where: short stacking energy: -156.113 Base-Backbone interact. energy: -0.047 local terms energy: -153.907174 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -522.089670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.089670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.089670 (E_RNA) where: Base-Base interactions energy: -359.201 where: short stacking energy: -151.962 Base-Backbone interact. energy: -0.183 local terms energy: -162.706073 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -479.787270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.787270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.787270 (E_RNA) where: Base-Base interactions energy: -328.051 where: short stacking energy: -144.938 Base-Backbone interact. energy: -0.906 local terms energy: -150.830030 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -44.592 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: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -488.836410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.836410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.836410 (E_RNA) where: Base-Base interactions energy: -332.884 where: short stacking energy: -156.389 Base-Backbone interact. energy: -1.118 local terms energy: -154.834270 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -23.538 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: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -424.446768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.446768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.446768 (E_RNA) where: Base-Base interactions energy: -284.942 where: short stacking energy: -133.582 Base-Backbone interact. energy: -0.134 local terms energy: -139.370744 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -431.102008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.102008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.102008 (E_RNA) where: Base-Base interactions energy: -305.778 where: short stacking energy: -123.683 Base-Backbone interact. energy: -0.246 local terms energy: -125.077671 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -29.390 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: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -379.070503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.070503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.070503 (E_RNA) where: Base-Base interactions energy: -253.805 where: short stacking energy: -103.885 Base-Backbone interact. energy: -1.325 local terms energy: -123.940220 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -21.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -162.064686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.064686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.064686 (E_RNA) where: Base-Base interactions energy: -68.816 where: short stacking energy: -60.524 Base-Backbone interact. energy: 0.091 local terms energy: -93.339544 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -5.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -152.436292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.436292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.436292 (E_RNA) where: Base-Base interactions energy: -54.658 where: short stacking energy: -50.704 Base-Backbone interact. energy: -0.864 local terms energy: -96.915171 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -7.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -151.891121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.891121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.891121 (E_RNA) where: Base-Base interactions energy: -67.975 where: short stacking energy: -43.006 Base-Backbone interact. energy: -0.626 local terms energy: -83.290516 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -6.165 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: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -534.539944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.539944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.539944 (E_RNA) where: Base-Base interactions energy: -378.113 where: short stacking energy: -155.819 Base-Backbone interact. energy: -0.153 local terms energy: -156.274038 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -42.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -532.101498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.101498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.101498 (E_RNA) where: Base-Base interactions energy: -375.927 where: short stacking energy: -154.063 Base-Backbone interact. energy: -0.872 local terms energy: -155.303171 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -43.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -492.440896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.440896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.440896 (E_RNA) where: Base-Base interactions energy: -334.707 where: short stacking energy: -154.373 Base-Backbone interact. energy: -0.573 local terms energy: -157.161487 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -474.356259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.356259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.356259 (E_RNA) where: Base-Base interactions energy: -316.444 where: short stacking energy: -143.843 Base-Backbone interact. energy: -0.754 local terms energy: -157.158940 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -424.241784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.241784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.241784 (E_RNA) where: Base-Base interactions energy: -287.620 where: short stacking energy: -125.790 Base-Backbone interact. energy: -0.307 local terms energy: -136.314843 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -30.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -395.632624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.632624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.632624 (E_RNA) where: Base-Base interactions energy: -271.221 where: short stacking energy: -122.688 Base-Backbone interact. energy: 0.781 local terms energy: -125.192723 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -27.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -391.204545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.204545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.204545 (E_RNA) where: Base-Base interactions energy: -268.840 where: short stacking energy: -120.371 Base-Backbone interact. energy: -0.439 local terms energy: -121.925163 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -25.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -165.948368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.948368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.948368 (E_RNA) where: Base-Base interactions energy: -70.132 where: short stacking energy: -53.044 Base-Backbone interact. energy: 0.346 local terms energy: -96.162689 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: 0.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -159.724201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.724201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.724201 (E_RNA) where: Base-Base interactions energy: -53.402 where: short stacking energy: -48.933 Base-Backbone interact. energy: 1.321 local terms energy: -107.643145 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -6.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -144.074889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.074889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.074889 (E_RNA) where: Base-Base interactions energy: -48.546 where: short stacking energy: -48.746 Base-Backbone interact. energy: 0.309 local terms energy: -95.838384 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: 7.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -535.872018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.872018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.872018 (E_RNA) where: Base-Base interactions energy: -377.795 where: short stacking energy: -151.175 Base-Backbone interact. energy: -0.273 local terms energy: -157.804148 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -507.227835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.227835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.227835 (E_RNA) where: Base-Base interactions energy: -355.648 where: short stacking energy: -147.890 Base-Backbone interact. energy: -0.112 local terms energy: -151.468195 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -39.316 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: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -532.127898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.127898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.127898 (E_RNA) where: Base-Base interactions energy: -373.747 where: short stacking energy: -158.180 Base-Backbone interact. energy: -0.122 local terms energy: -158.257927 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -46.923 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: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -474.504120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.504120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.504120 (E_RNA) where: Base-Base interactions energy: -322.865 where: short stacking energy: -137.244 Base-Backbone interact. energy: -0.461 local terms energy: -151.178496 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -429.182386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.182386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.182386 (E_RNA) where: Base-Base interactions energy: -303.410 where: short stacking energy: -121.863 Base-Backbone interact. energy: -0.803 local terms energy: -124.968862 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -30.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -384.160146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.160146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.160146 (E_RNA) where: Base-Base interactions energy: -254.731 where: short stacking energy: -104.547 Base-Backbone interact. energy: -0.230 local terms energy: -129.199590 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -27.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -358.536336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.536336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.536336 (E_RNA) where: Base-Base interactions energy: -230.837 where: short stacking energy: -89.421 Base-Backbone interact. energy: -0.172 local terms energy: -127.527822 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -19.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -165.844200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.844200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.844200 (E_RNA) where: Base-Base interactions energy: -61.727 where: short stacking energy: -48.643 Base-Backbone interact. energy: 4.007 local terms energy: -108.124258 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -5.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -148.261013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.261013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.261013 (E_RNA) where: Base-Base interactions energy: -68.032 where: short stacking energy: -45.902 Base-Backbone interact. energy: 0.110 local terms energy: -80.339149 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -0.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -142.847405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.847405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.847405 (E_RNA) where: Base-Base interactions energy: -61.027 where: short stacking energy: -58.244 Base-Backbone interact. energy: 0.286 local terms energy: -82.105890 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -13.412 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -4.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -530.121553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.121553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.121553 (E_RNA) where: Base-Base interactions energy: -367.224 where: short stacking energy: -155.854 Base-Backbone interact. energy: -0.221 local terms energy: -162.676110 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -43.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -509.593379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.593379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.593379 (E_RNA) where: Base-Base interactions energy: -350.720 where: short stacking energy: -154.281 Base-Backbone interact. energy: -0.630 local terms energy: -158.243734 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -43.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -520.514678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.514678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.514678 (E_RNA) where: Base-Base interactions energy: -363.086 where: short stacking energy: -144.213 Base-Backbone interact. energy: -0.144 local terms energy: -157.283989 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -466.069158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.069158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.069158 (E_RNA) where: Base-Base interactions energy: -313.660 where: short stacking energy: -139.920 Base-Backbone interact. energy: 0.638 local terms energy: -153.046499 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -447.218998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.218998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.218998 (E_RNA) where: Base-Base interactions energy: -295.501 where: short stacking energy: -139.295 Base-Backbone interact. energy: -0.542 local terms energy: -151.176248 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -377.983560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.983560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.983560 (E_RNA) where: Base-Base interactions energy: -242.846 where: short stacking energy: -104.021 Base-Backbone interact. energy: -1.355 local terms energy: -133.782668 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -24.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -318.756412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.756412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.756412 (E_RNA) where: Base-Base interactions energy: -202.145 where: short stacking energy: -86.459 Base-Backbone interact. energy: -0.812 local terms energy: -115.799717 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -18.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -155.994705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.994705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.994705 (E_RNA) where: Base-Base interactions energy: -60.429 where: short stacking energy: -56.373 Base-Backbone interact. energy: 0.014 local terms energy: -95.579289 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -10.896 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: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -149.384405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.384405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.384405 (E_RNA) where: Base-Base interactions energy: -41.956 where: short stacking energy: -39.836 Base-Backbone interact. energy: -0.125 local terms energy: -107.303242 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -10.790 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: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -173.709636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.709636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.709636 (E_RNA) where: Base-Base interactions energy: -78.642 where: short stacking energy: -52.781 Base-Backbone interact. energy: -0.411 local terms energy: -94.657014 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -6.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -534.180326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.180326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.180326 (E_RNA) where: Base-Base interactions energy: -363.652 where: short stacking energy: -156.762 Base-Backbone interact. energy: -0.439 local terms energy: -170.089566 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -44.428 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: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -508.027041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.027041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.027041 (E_RNA) where: Base-Base interactions energy: -354.690 where: short stacking energy: -153.656 Base-Backbone interact. energy: -1.726 local terms energy: -151.611603 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -539.002740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.002740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.002740 (E_RNA) where: Base-Base interactions energy: -381.438 where: short stacking energy: -152.858 Base-Backbone interact. energy: -0.040 local terms energy: -157.523985 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -481.610847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.610847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.610847 (E_RNA) where: Base-Base interactions energy: -319.907 where: short stacking energy: -146.709 Base-Backbone interact. energy: -0.208 local terms energy: -161.495087 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -433.852781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.852781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.852781 (E_RNA) where: Base-Base interactions energy: -296.303 where: short stacking energy: -123.080 Base-Backbone interact. energy: -0.750 local terms energy: -136.799881 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -31.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -361.828878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.828878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.828878 (E_RNA) where: Base-Base interactions energy: -244.006 where: short stacking energy: -95.776 Base-Backbone interact. energy: -1.875 local terms energy: -115.948376 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -20.966 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: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -304.852638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.852638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.852638 (E_RNA) where: Base-Base interactions energy: -181.401 where: short stacking energy: -89.851 Base-Backbone interact. energy: -1.240 local terms energy: -122.211078 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -20.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -177.968350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.968350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.968350 (E_RNA) where: Base-Base interactions energy: -58.241 where: short stacking energy: -57.229 Base-Backbone interact. energy: -0.195 local terms energy: -119.531749 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -16.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -172.128941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.128941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.128941 (E_RNA) where: Base-Base interactions energy: -69.046 where: short stacking energy: -62.885 Base-Backbone interact. energy: -0.278 local terms energy: -102.804185 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -12.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -153.660860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.660860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.660860 (E_RNA) where: Base-Base interactions energy: -55.956 where: short stacking energy: -48.909 Base-Backbone interact. energy: 1.804 local terms energy: -99.508779 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -3.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -535.879096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.879096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.879096 (E_RNA) where: Base-Base interactions energy: -370.635 where: short stacking energy: -167.594 Base-Backbone interact. energy: -0.287 local terms energy: -164.957339 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -509.123892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.123892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.123892 (E_RNA) where: Base-Base interactions energy: -347.166 where: short stacking energy: -153.288 Base-Backbone interact. energy: -1.094 local terms energy: -160.863712 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -528.511729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.511729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.511729 (E_RNA) where: Base-Base interactions energy: -365.814 where: short stacking energy: -153.092 Base-Backbone interact. energy: -0.089 local terms energy: -162.607871 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -466.323962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.323962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.323962 (E_RNA) where: Base-Base interactions energy: -308.685 where: short stacking energy: -140.502 Base-Backbone interact. energy: -0.047 local terms energy: -157.592069 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -431.434547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.434547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.434547 (E_RNA) where: Base-Base interactions energy: -299.011 where: short stacking energy: -137.835 Base-Backbone interact. energy: -0.123 local terms energy: -132.300650 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -27.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -380.421806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.421806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.421806 (E_RNA) where: Base-Base interactions energy: -258.399 where: short stacking energy: -121.252 Base-Backbone interact. energy: 0.218 local terms energy: -122.240921 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -28.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -308.070167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.070167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.070167 (E_RNA) where: Base-Base interactions energy: -186.325 where: short stacking energy: -96.843 Base-Backbone interact. energy: 0.069 local terms energy: -121.813863 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -17.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -163.728541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.728541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.728541 (E_RNA) where: Base-Base interactions energy: -62.572 where: short stacking energy: -60.844 Base-Backbone interact. energy: 0.715 local terms energy: -101.871175 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -6.805 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: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -149.798896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.798896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.798896 (E_RNA) where: Base-Base interactions energy: -55.629 where: short stacking energy: -41.685 Base-Backbone interact. energy: -0.924 local terms energy: -93.245400 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: 2.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -166.176628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.176628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.176628 (E_RNA) where: Base-Base interactions energy: -86.862 where: short stacking energy: -59.400 Base-Backbone interact. energy: -1.098 local terms energy: -78.216400 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -5.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -537.535059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.535059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.535059 (E_RNA) where: Base-Base interactions energy: -367.195 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.097 local terms energy: -170.243028 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -552.622880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.622880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.622880 (E_RNA) where: Base-Base interactions energy: -381.094 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.177 local terms energy: -171.352277 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -46.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -496.496273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.496273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.496273 (E_RNA) where: Base-Base interactions energy: -347.842 where: short stacking energy: -163.705 Base-Backbone interact. energy: -0.574 local terms energy: -148.079932 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -450.010902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.010902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.010902 (E_RNA) where: Base-Base interactions energy: -305.085 where: short stacking energy: -128.425 Base-Backbone interact. energy: -0.171 local terms energy: -144.754919 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -34.404 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -417.849113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.849113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.849113 (E_RNA) where: Base-Base interactions energy: -288.900 where: short stacking energy: -130.133 Base-Backbone interact. energy: -0.611 local terms energy: -128.338087 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -372.231639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.231639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.231639 (E_RNA) where: Base-Base interactions energy: -249.943 where: short stacking energy: -98.414 Base-Backbone interact. energy: -0.240 local terms energy: -122.047722 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -320.299247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.299247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.299247 (E_RNA) where: Base-Base interactions energy: -209.497 where: short stacking energy: -96.426 Base-Backbone interact. energy: -0.659 local terms energy: -110.142616 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -23.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -186.264580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.264580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.264580 (E_RNA) where: Base-Base interactions energy: -104.884 where: short stacking energy: -70.243 Base-Backbone interact. energy: -1.158 local terms energy: -80.222105 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -5.098 tors. eta vs tors. theta energy: -6.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -165.415270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.415270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.415270 (E_RNA) where: Base-Base interactions energy: -53.414 where: short stacking energy: -50.687 Base-Backbone interact. energy: -1.481 local terms energy: -110.519769 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -134.330292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.330292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.330292 (E_RNA) where: Base-Base interactions energy: -57.158 where: short stacking energy: -43.717 Base-Backbone interact. energy: -0.849 local terms energy: -76.322671 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: 6.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -548.365401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.365401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.365401 (E_RNA) where: Base-Base interactions energy: -387.807 where: short stacking energy: -157.988 Base-Backbone interact. energy: -0.760 local terms energy: -159.799221 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -516.135032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.135032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.135032 (E_RNA) where: Base-Base interactions energy: -364.975 where: short stacking energy: -151.060 Base-Backbone interact. energy: -0.073 local terms energy: -151.086999 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -44.615 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: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -496.500267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.500267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.500267 (E_RNA) where: Base-Base interactions energy: -339.433 where: short stacking energy: -155.023 Base-Backbone interact. energy: -0.060 local terms energy: -157.006931 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -41.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -476.154588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.154588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.154588 (E_RNA) where: Base-Base interactions energy: -319.203 where: short stacking energy: -143.242 Base-Backbone interact. energy: -0.300 local terms energy: -156.651267 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -444.746708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.746708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.746708 (E_RNA) where: Base-Base interactions energy: -294.765 where: short stacking energy: -126.463 Base-Backbone interact. energy: -0.140 local terms energy: -149.841765 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -31.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -376.212436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.212436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.212436 (E_RNA) where: Base-Base interactions energy: -253.501 where: short stacking energy: -117.726 Base-Backbone interact. energy: 1.412 local terms energy: -124.123958 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -24.418 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: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -301.487018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.487018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.487018 (E_RNA) where: Base-Base interactions energy: -190.082 where: short stacking energy: -100.454 Base-Backbone interact. energy: -0.425 local terms energy: -110.979552 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -14.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -193.600560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.600560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.600560 (E_RNA) where: Base-Base interactions energy: -98.198 where: short stacking energy: -58.826 Base-Backbone interact. energy: -0.922 local terms energy: -94.480169 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -8.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -143.518919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.518919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.518919 (E_RNA) where: Base-Base interactions energy: -55.927 where: short stacking energy: -48.648 Base-Backbone interact. energy: -0.430 local terms energy: -87.162290 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: 1.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -145.091287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.091287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.091287 (E_RNA) where: Base-Base interactions energy: -60.219 where: short stacking energy: -49.820 Base-Backbone interact. energy: 1.824 local terms energy: -86.696479 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: 0.461 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: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -556.515244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.515244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.515244 (E_RNA) where: Base-Base interactions energy: -384.358 where: short stacking energy: -156.902 Base-Backbone interact. energy: -0.041 local terms energy: -172.116682 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -510.951193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.951193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.951193 (E_RNA) where: Base-Base interactions energy: -348.714 where: short stacking energy: -154.998 Base-Backbone interact. energy: -0.164 local terms energy: -162.073140 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -45.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -511.949660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.949660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.949660 (E_RNA) where: Base-Base interactions energy: -365.533 where: short stacking energy: -149.354 Base-Backbone interact. energy: 1.755 local terms energy: -148.171246 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -39.812 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: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -478.516165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.516165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.516165 (E_RNA) where: Base-Base interactions energy: -332.186 where: short stacking energy: -155.647 Base-Backbone interact. energy: -0.755 local terms energy: -145.575935 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -431.477907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.477907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.477907 (E_RNA) where: Base-Base interactions energy: -303.002 where: short stacking energy: -132.420 Base-Backbone interact. energy: 0.469 local terms energy: -128.944607 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -353.913460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.913460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.913460 (E_RNA) where: Base-Base interactions energy: -227.954 where: short stacking energy: -107.708 Base-Backbone interact. energy: -0.585 local terms energy: -125.374622 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -288.893400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.893400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.893400 (E_RNA) where: Base-Base interactions energy: -166.536 where: short stacking energy: -82.870 Base-Backbone interact. energy: -0.269 local terms energy: -122.088925 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -17.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -197.509620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.509620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.509620 (E_RNA) where: Base-Base interactions energy: -91.457 where: short stacking energy: -68.768 Base-Backbone interact. energy: 0.263 local terms energy: -106.315050 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -14.691 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: 123 Temperature: 1.300000 Total energy: -147.319524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.319524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.319524 (E_RNA) where: Base-Base interactions energy: -45.143 where: short stacking energy: -37.792 Base-Backbone interact. energy: -0.057 local terms energy: -102.119715 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: 4.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -144.566301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.566301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.566301 (E_RNA) where: Base-Base interactions energy: -56.948 where: short stacking energy: -49.219 Base-Backbone interact. energy: -0.408 local terms energy: -87.209764 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -3.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -552.199615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.199615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.199615 (E_RNA) where: Base-Base interactions energy: -383.176 where: short stacking energy: -169.406 Base-Backbone interact. energy: -0.189 local terms energy: -168.835474 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -513.863802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.863802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.863802 (E_RNA) where: Base-Base interactions energy: -353.203 where: short stacking energy: -148.158 Base-Backbone interact. energy: -0.282 local terms energy: -160.378248 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -511.137572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.137572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.137572 (E_RNA) where: Base-Base interactions energy: -345.053 where: short stacking energy: -141.943 Base-Backbone interact. energy: -0.897 local terms energy: -165.187868 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -487.889105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.889105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.889105 (E_RNA) where: Base-Base interactions energy: -332.462 where: short stacking energy: -159.743 Base-Backbone interact. energy: 0.133 local terms energy: -155.559408 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -444.019830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.019830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.019830 (E_RNA) where: Base-Base interactions energy: -299.051 where: short stacking energy: -134.143 Base-Backbone interact. energy: -0.500 local terms energy: -144.468781 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -380.419826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.419826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.419826 (E_RNA) where: Base-Base interactions energy: -248.354 where: short stacking energy: -122.759 Base-Backbone interact. energy: -1.590 local terms energy: -130.476051 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -24.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -302.493687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.493687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.493687 (E_RNA) where: Base-Base interactions energy: -183.012 where: short stacking energy: -98.103 Base-Backbone interact. energy: -0.908 local terms energy: -118.574443 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -16.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -180.260987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.260987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.260987 (E_RNA) where: Base-Base interactions energy: -97.468 where: short stacking energy: -72.041 Base-Backbone interact. energy: -0.504 local terms energy: -82.289760 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -12.868 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: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -174.069093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.069093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.069093 (E_RNA) where: Base-Base interactions energy: -72.785 where: short stacking energy: -66.385 Base-Backbone interact. energy: 0.762 local terms energy: -102.046370 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -9.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -160.151266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.151266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.151266 (E_RNA) where: Base-Base interactions energy: -64.265 where: short stacking energy: -64.265 Base-Backbone interact. energy: 0.080 local terms energy: -95.966028 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -10.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -543.090414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.090414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.090414 (E_RNA) where: Base-Base interactions energy: -381.801 where: short stacking energy: -158.866 Base-Backbone interact. energy: -0.229 local terms energy: -161.059902 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -504.638367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.638367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.638367 (E_RNA) where: Base-Base interactions energy: -350.965 where: short stacking energy: -155.249 Base-Backbone interact. energy: -0.009 local terms energy: -153.664296 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -505.444637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.444637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.444637 (E_RNA) where: Base-Base interactions energy: -345.421 where: short stacking energy: -157.081 Base-Backbone interact. energy: -1.899 local terms energy: -158.124295 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -494.364526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.364526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.364526 (E_RNA) where: Base-Base interactions energy: -334.045 where: short stacking energy: -149.407 Base-Backbone interact. energy: -0.572 local terms energy: -159.747533 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -429.787864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.787864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.787864 (E_RNA) where: Base-Base interactions energy: -299.995 where: short stacking energy: -129.946 Base-Backbone interact. energy: -0.748 local terms energy: -129.044987 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -33.079 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: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -394.847154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.847154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.847154 (E_RNA) where: Base-Base interactions energy: -259.399 where: short stacking energy: -111.595 Base-Backbone interact. energy: -1.620 local terms energy: -133.827935 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -30.339 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: 125 Temperature: 1.200000 Total energy: -284.012730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.012730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.012730 (E_RNA) where: Base-Base interactions energy: -171.805 where: short stacking energy: -89.050 Base-Backbone interact. energy: -0.562 local terms energy: -111.646036 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -6.916 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: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -159.240625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.240625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.240625 (E_RNA) where: Base-Base interactions energy: -65.413 where: short stacking energy: -54.979 Base-Backbone interact. energy: -0.142 local terms energy: -93.684944 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -4.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -159.129081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.129081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.129081 (E_RNA) where: Base-Base interactions energy: -51.259 where: short stacking energy: -46.099 Base-Backbone interact. energy: -0.367 local terms energy: -107.503585 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -4.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -135.894284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.894284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.894284 (E_RNA) where: Base-Base interactions energy: -57.666 where: short stacking energy: -46.093 Base-Backbone interact. energy: 2.450 local terms energy: -80.678501 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -0.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -509.332307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.332307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.332307 (E_RNA) where: Base-Base interactions energy: -347.649 where: short stacking energy: -147.479 Base-Backbone interact. energy: -0.104 local terms energy: -161.579303 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -42.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -533.953976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.953976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.953976 (E_RNA) where: Base-Base interactions energy: -365.933 where: short stacking energy: -154.388 Base-Backbone interact. energy: -0.652 local terms energy: -167.369153 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -509.052888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.052888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.052888 (E_RNA) where: Base-Base interactions energy: -357.139 where: short stacking energy: -145.739 Base-Backbone interact. energy: -0.839 local terms energy: -151.074997 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -43.169 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: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -481.572677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.572677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.572677 (E_RNA) where: Base-Base interactions energy: -330.577 where: short stacking energy: -158.150 Base-Backbone interact. energy: -0.267 local terms energy: -150.729098 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -47.956 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: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -420.937215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.937215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.937215 (E_RNA) where: Base-Base interactions energy: -276.963 where: short stacking energy: -129.839 Base-Backbone interact. energy: -1.738 local terms energy: -142.235824 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -27.880 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: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -393.782327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.782327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.782327 (E_RNA) where: Base-Base interactions energy: -266.774 where: short stacking energy: -112.690 Base-Backbone interact. energy: -1.893 local terms energy: -125.115523 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -274.253670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.253670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.253670 (E_RNA) where: Base-Base interactions energy: -170.377 where: short stacking energy: -74.150 Base-Backbone interact. energy: -0.108 local terms energy: -103.768165 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -15.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -160.031171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.031171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.031171 (E_RNA) where: Base-Base interactions energy: -55.324 where: short stacking energy: -42.369 Base-Backbone interact. energy: 0.028 local terms energy: -104.735225 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -5.661 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: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -148.999110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.999110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.999110 (E_RNA) where: Base-Base interactions energy: -50.873 where: short stacking energy: -50.929 Base-Backbone interact. energy: 0.010 local terms energy: -98.136327 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -7.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -145.416340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.416340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.416340 (E_RNA) where: Base-Base interactions energy: -59.765 where: short stacking energy: -52.470 Base-Backbone interact. energy: -0.237 local terms energy: -85.414954 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -1.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -520.487120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.487120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.487120 (E_RNA) where: Base-Base interactions energy: -361.120 where: short stacking energy: -161.168 Base-Backbone interact. energy: 0.944 local terms energy: -160.311822 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -46.805 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: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -513.830109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.830109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.830109 (E_RNA) where: Base-Base interactions energy: -368.076 where: short stacking energy: -156.742 Base-Backbone interact. energy: 0.144 local terms energy: -145.898287 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -41.958 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: 127 Temperature: 1.000000 Total energy: -525.197111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.197111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.197111 (E_RNA) where: Base-Base interactions energy: -365.012 where: short stacking energy: -156.970 Base-Backbone interact. energy: -0.090 local terms energy: -160.094664 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -467.811895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.811895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.811895 (E_RNA) where: Base-Base interactions energy: -316.163 where: short stacking energy: -144.333 Base-Backbone interact. energy: -1.829 local terms energy: -149.819848 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -414.239853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.239853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.239853 (E_RNA) where: Base-Base interactions energy: -287.132 where: short stacking energy: -126.585 Base-Backbone interact. energy: -0.855 local terms energy: -126.253175 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -30.576 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: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -305.923842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.923842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.923842 (E_RNA) where: Base-Base interactions energy: -178.745 where: short stacking energy: -94.447 Base-Backbone interact. energy: 0.211 local terms energy: -127.389952 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -18.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -379.115854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.115854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.115854 (E_RNA) where: Base-Base interactions energy: -268.340 where: short stacking energy: -102.282 Base-Backbone interact. energy: 0.868 local terms energy: -111.643168 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -24.118 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: 127 Temperature: 1.250000 Total energy: -176.783106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.783106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.783106 (E_RNA) where: Base-Base interactions energy: -79.195 where: short stacking energy: -76.203 Base-Backbone interact. energy: -0.344 local terms energy: -97.243987 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -17.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -154.407821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.407821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.407821 (E_RNA) where: Base-Base interactions energy: -66.158 where: short stacking energy: -51.516 Base-Backbone interact. energy: -0.571 local terms energy: -87.678627 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -1.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -141.421353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.421353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.421353 (E_RNA) where: Base-Base interactions energy: -55.596 where: short stacking energy: -36.675 Base-Backbone interact. energy: 1.648 local terms energy: -87.473894 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -0.606 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: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -523.032147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.032147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.032147 (E_RNA) where: Base-Base interactions energy: -363.552 where: short stacking energy: -157.549 Base-Backbone interact. energy: -0.300 local terms energy: -159.179989 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -44.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -518.296933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.296933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.296933 (E_RNA) where: Base-Base interactions energy: -368.307 where: short stacking energy: -139.302 Base-Backbone interact. energy: 1.253 local terms energy: -151.243142 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -518.746436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.746436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.746436 (E_RNA) where: Base-Base interactions energy: -374.822 where: short stacking energy: -149.511 Base-Backbone interact. energy: -0.249 local terms energy: -143.676284 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -39.757 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: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -470.866616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.866616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.866616 (E_RNA) where: Base-Base interactions energy: -327.230 where: short stacking energy: -146.722 Base-Backbone interact. energy: -0.322 local terms energy: -143.315279 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -436.248237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.248237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.248237 (E_RNA) where: Base-Base interactions energy: -292.745 where: short stacking energy: -125.113 Base-Backbone interact. energy: -0.488 local terms energy: -143.015554 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -18.926 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: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -283.573314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.573314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.573314 (E_RNA) where: Base-Base interactions energy: -169.440 where: short stacking energy: -96.714 Base-Backbone interact. energy: -0.108 local terms energy: -114.025875 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -12.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -345.080927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.080927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.080927 (E_RNA) where: Base-Base interactions energy: -226.322 where: short stacking energy: -108.685 Base-Backbone interact. energy: -0.007 local terms energy: -118.751423 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -20.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -166.118597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.118597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.118597 (E_RNA) where: Base-Base interactions energy: -64.827 where: short stacking energy: -60.173 Base-Backbone interact. energy: -0.219 local terms energy: -101.073493 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -11.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -145.463337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.463337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.463337 (E_RNA) where: Base-Base interactions energy: -49.816 where: short stacking energy: -49.525 Base-Backbone interact. energy: -0.733 local terms energy: -94.914380 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: 2.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -144.490804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.490804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.490804 (E_RNA) where: Base-Base interactions energy: -54.174 where: short stacking energy: -36.043 Base-Backbone interact. energy: 1.785 local terms energy: -92.101395 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: 1.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -519.261114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.261114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.261114 (E_RNA) where: Base-Base interactions energy: -352.364 where: short stacking energy: -155.675 Base-Backbone interact. energy: -0.976 local terms energy: -165.920538 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -523.198744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.198744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.198744 (E_RNA) where: Base-Base interactions energy: -359.349 where: short stacking energy: -130.701 Base-Backbone interact. energy: -0.321 local terms energy: -163.528491 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -40.993 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: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -509.159084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.159084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.159084 (E_RNA) where: Base-Base interactions energy: -351.757 where: short stacking energy: -140.300 Base-Backbone interact. energy: 0.649 local terms energy: -158.051292 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -480.520574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.520574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.520574 (E_RNA) where: Base-Base interactions energy: -323.406 where: short stacking energy: -147.877 Base-Backbone interact. energy: -0.004 local terms energy: -157.110986 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -444.895770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.895770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.895770 (E_RNA) where: Base-Base interactions energy: -303.052 where: short stacking energy: -138.156 Base-Backbone interact. energy: -0.242 local terms energy: -141.602083 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -36.413 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: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -386.623661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.623661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.623661 (E_RNA) where: Base-Base interactions energy: -255.400 where: short stacking energy: -111.430 Base-Backbone interact. energy: -0.671 local terms energy: -130.552488 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -23.286 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: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -241.426230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.426230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.426230 (E_RNA) where: Base-Base interactions energy: -126.954 where: short stacking energy: -80.118 Base-Backbone interact. energy: 1.398 local terms energy: -115.871061 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -11.079 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: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -168.179176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.179176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.179176 (E_RNA) where: Base-Base interactions energy: -65.192 where: short stacking energy: -59.708 Base-Backbone interact. energy: -0.231 local terms energy: -102.755327 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -23.736 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: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -143.137127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.137127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.137127 (E_RNA) where: Base-Base interactions energy: -55.981 where: short stacking energy: -55.981 Base-Backbone interact. energy: 0.664 local terms energy: -87.819543 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -2.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -139.134155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.134155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.134155 (E_RNA) where: Base-Base interactions energy: -52.055 where: short stacking energy: -46.788 Base-Backbone interact. energy: 2.152 local terms energy: -89.230840 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -0.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -522.526123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.526123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.526123 (E_RNA) where: Base-Base interactions energy: -375.891 where: short stacking energy: -146.074 Base-Backbone interact. energy: -0.705 local terms energy: -145.930076 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -512.552097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.552097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.552097 (E_RNA) where: Base-Base interactions energy: -359.116 where: short stacking energy: -162.772 Base-Backbone interact. energy: 0.114 local terms energy: -153.550129 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -505.761603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.761603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.761603 (E_RNA) where: Base-Base interactions energy: -356.242 where: short stacking energy: -147.435 Base-Backbone interact. energy: -1.085 local terms energy: -148.435141 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -22.567 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: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -473.362139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.362139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.362139 (E_RNA) where: Base-Base interactions energy: -326.623 where: short stacking energy: -162.796 Base-Backbone interact. energy: 0.677 local terms energy: -147.416484 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -428.637328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.637328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.637328 (E_RNA) where: Base-Base interactions energy: -288.780 where: short stacking energy: -139.070 Base-Backbone interact. energy: -0.424 local terms energy: -139.433822 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -33.802 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: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -398.188927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.188927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.188927 (E_RNA) where: Base-Base interactions energy: -276.360 where: short stacking energy: -105.157 Base-Backbone interact. energy: 0.045 local terms energy: -121.873618 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -23.473 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: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -234.510011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.510011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.510011 (E_RNA) where: Base-Base interactions energy: -130.007 where: short stacking energy: -74.543 Base-Backbone interact. energy: -0.618 local terms energy: -103.884940 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -8.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -173.499019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.499019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.499019 (E_RNA) where: Base-Base interactions energy: -59.689 where: short stacking energy: -55.444 Base-Backbone interact. energy: -0.228 local terms energy: -113.581742 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -7.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -145.705328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.705328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.705328 (E_RNA) where: Base-Base interactions energy: -49.750 where: short stacking energy: -48.851 Base-Backbone interact. energy: 0.138 local terms energy: -96.093116 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -5.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -149.520766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.520766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.520766 (E_RNA) where: Base-Base interactions energy: -55.851 where: short stacking energy: -53.437 Base-Backbone interact. energy: 0.223 local terms energy: -93.892884 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -5.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -533.485832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.485832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.485832 (E_RNA) where: Base-Base interactions energy: -374.868 where: short stacking energy: -148.050 Base-Backbone interact. energy: 0.283 local terms energy: -158.901544 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -516.541919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.541919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.541919 (E_RNA) where: Base-Base interactions energy: -362.075 where: short stacking energy: -161.176 Base-Backbone interact. energy: 1.076 local terms energy: -155.542812 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -512.467835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.467835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.467835 (E_RNA) where: Base-Base interactions energy: -362.081 where: short stacking energy: -149.799 Base-Backbone interact. energy: -0.403 local terms energy: -149.982932 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -468.761410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.761410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.761410 (E_RNA) where: Base-Base interactions energy: -310.719 where: short stacking energy: -155.709 Base-Backbone interact. energy: -0.465 local terms energy: -157.577720 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -433.583242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.583242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.583242 (E_RNA) where: Base-Base interactions energy: -301.530 where: short stacking energy: -137.183 Base-Backbone interact. energy: -0.954 local terms energy: -131.099719 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -31.173 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: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -411.487941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.487941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.487941 (E_RNA) where: Base-Base interactions energy: -287.050 where: short stacking energy: -122.306 Base-Backbone interact. energy: -0.571 local terms energy: -123.866490 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -28.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -258.615690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.615690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.615690 (E_RNA) where: Base-Base interactions energy: -166.601 where: short stacking energy: -89.884 Base-Backbone interact. energy: -0.698 local terms energy: -91.316109 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -6.270 tors. eta vs tors. theta energy: -13.745 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: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -188.826465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.826465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.826465 (E_RNA) where: Base-Base interactions energy: -89.948 where: short stacking energy: -56.595 Base-Backbone interact. energy: -0.719 local terms energy: -98.158911 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -7.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -155.739683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.739683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.739683 (E_RNA) where: Base-Base interactions energy: -56.045 where: short stacking energy: -50.373 Base-Backbone interact. energy: 1.529 local terms energy: -101.222901 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -19.618 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: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -166.785993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.785993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.785993 (E_RNA) where: Base-Base interactions energy: -79.007 where: short stacking energy: -55.420 Base-Backbone interact. energy: 0.546 local terms energy: -88.325436 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -0.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -531.143894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.143894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.143894 (E_RNA) where: Base-Base interactions energy: -377.253 where: short stacking energy: -132.732 Base-Backbone interact. energy: -0.478 local terms energy: -153.412698 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -514.381256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.381256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.381256 (E_RNA) where: Base-Base interactions energy: -360.376 where: short stacking energy: -154.991 Base-Backbone interact. energy: 0.328 local terms energy: -154.332701 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -36.552 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -514.085512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.085512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.085512 (E_RNA) where: Base-Base interactions energy: -351.524 where: short stacking energy: -134.602 Base-Backbone interact. energy: -1.641 local terms energy: -160.921117 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -467.247689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.247689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.247689 (E_RNA) where: Base-Base interactions energy: -321.432 where: short stacking energy: -153.609 Base-Backbone interact. energy: 0.965 local terms energy: -146.780658 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -430.068504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.068504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.068504 (E_RNA) where: Base-Base interactions energy: -295.894 where: short stacking energy: -131.634 Base-Backbone interact. energy: -0.378 local terms energy: -133.796420 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -29.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -439.926385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.926385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.926385 (E_RNA) where: Base-Base interactions energy: -314.260 where: short stacking energy: -133.328 Base-Backbone interact. energy: -1.127 local terms energy: -124.539711 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -28.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -225.270638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.270638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.270638 (E_RNA) where: Base-Base interactions energy: -125.469 where: short stacking energy: -78.182 Base-Backbone interact. energy: -1.062 local terms energy: -98.739214 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -4.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -185.931804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.931804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.931804 (E_RNA) where: Base-Base interactions energy: -76.685 where: short stacking energy: -76.685 Base-Backbone interact. energy: -0.057 local terms energy: -109.189380 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -8.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -156.863996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.863996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.863996 (E_RNA) where: Base-Base interactions energy: -62.546 where: short stacking energy: -50.372 Base-Backbone interact. energy: -0.327 local terms energy: -93.990926 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -2.014 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: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -150.873196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.873196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.873196 (E_RNA) where: Base-Base interactions energy: -59.887 where: short stacking energy: -46.265 Base-Backbone interact. energy: -0.290 local terms energy: -90.695964 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -1.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -547.956176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.956176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.956176 (E_RNA) where: Base-Base interactions energy: -376.889 where: short stacking energy: -144.746 Base-Backbone interact. energy: -1.137 local terms energy: -169.930589 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -42.074 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: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -514.370910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.370910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.370910 (E_RNA) where: Base-Base interactions energy: -354.934 where: short stacking energy: -153.846 Base-Backbone interact. energy: -0.674 local terms energy: -158.762573 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -500.769150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.769150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.769150 (E_RNA) where: Base-Base interactions energy: -339.928 where: short stacking energy: -145.449 Base-Backbone interact. energy: -0.332 local terms energy: -160.508832 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -472.703909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.703909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.703909 (E_RNA) where: Base-Base interactions energy: -313.723 where: short stacking energy: -153.004 Base-Backbone interact. energy: -0.151 local terms energy: -158.829181 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -45.520 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: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -424.694915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.694915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.694915 (E_RNA) where: Base-Base interactions energy: -289.044 where: short stacking energy: -125.099 Base-Backbone interact. energy: -0.323 local terms energy: -135.327955 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -23.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -435.156616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.156616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.156616 (E_RNA) where: Base-Base interactions energy: -298.758 where: short stacking energy: -125.296 Base-Backbone interact. energy: -0.280 local terms energy: -136.118516 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -236.251832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.251832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.251832 (E_RNA) where: Base-Base interactions energy: -137.102 where: short stacking energy: -75.750 Base-Backbone interact. energy: -0.756 local terms energy: -98.394297 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -9.046 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: 133 Temperature: 1.250000 Total energy: -187.834962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.834962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.834962 (E_RNA) where: Base-Base interactions energy: -88.831 where: short stacking energy: -57.143 Base-Backbone interact. energy: 0.393 local terms energy: -99.397748 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -8.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -174.898228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.898228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.898228 (E_RNA) where: Base-Base interactions energy: -92.773 where: short stacking energy: -72.124 Base-Backbone interact. energy: -0.489 local terms energy: -81.636916 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -2.727 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: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -155.828563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.828563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.828563 (E_RNA) where: Base-Base interactions energy: -63.259 where: short stacking energy: -57.295 Base-Backbone interact. energy: 0.135 local terms energy: -92.704538 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -5.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -536.592540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.592540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.592540 (E_RNA) where: Base-Base interactions energy: -383.813 where: short stacking energy: -156.591 Base-Backbone interact. energy: -0.848 local terms energy: -151.931193 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -507.941436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.941436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.941436 (E_RNA) where: Base-Base interactions energy: -358.221 where: short stacking energy: -151.018 Base-Backbone interact. energy: -0.624 local terms energy: -149.096104 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -492.662187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.662187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.662187 (E_RNA) where: Base-Base interactions energy: -324.900 where: short stacking energy: -151.461 Base-Backbone interact. energy: -0.013 local terms energy: -167.749319 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -45.780 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: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -475.456614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.456614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.456614 (E_RNA) where: Base-Base interactions energy: -329.870 where: short stacking energy: -141.199 Base-Backbone interact. energy: -0.705 local terms energy: -144.881749 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -444.079716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.079716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.079716 (E_RNA) where: Base-Base interactions energy: -318.841 where: short stacking energy: -135.742 Base-Backbone interact. energy: -0.837 local terms energy: -124.401637 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -428.364688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.364688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.364688 (E_RNA) where: Base-Base interactions energy: -300.372 where: short stacking energy: -120.862 Base-Backbone interact. energy: 1.937 local terms energy: -129.929825 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -24.581 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: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -204.961235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.961235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.961235 (E_RNA) where: Base-Base interactions energy: -92.199 where: short stacking energy: -82.085 Base-Backbone interact. energy: 3.087 local terms energy: -115.848922 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -15.845 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: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -229.452368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.452368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.452368 (E_RNA) where: Base-Base interactions energy: -118.885 where: short stacking energy: -74.844 Base-Backbone interact. energy: -0.360 local terms energy: -110.206862 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -17.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -150.191081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.191081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.191081 (E_RNA) where: Base-Base interactions energy: -64.439 where: short stacking energy: -45.203 Base-Backbone interact. energy: -0.477 local terms energy: -85.274838 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: 3.358 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: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -151.160292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.160292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.160292 (E_RNA) where: Base-Base interactions energy: -64.933 where: short stacking energy: -57.407 Base-Backbone interact. energy: -0.731 local terms energy: -85.496653 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -6.171 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: 135 Temperature: 0.900000 Total energy: -535.579865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.579865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.579865 (E_RNA) where: Base-Base interactions energy: -371.374 where: short stacking energy: -147.193 Base-Backbone interact. energy: -0.396 local terms energy: -163.809588 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -43.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -503.354297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.354297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.354297 (E_RNA) where: Base-Base interactions energy: -332.912 where: short stacking energy: -154.788 Base-Backbone interact. energy: -1.441 local terms energy: -169.001166 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -501.423448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.423448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.423448 (E_RNA) where: Base-Base interactions energy: -343.468 where: short stacking energy: -145.114 Base-Backbone interact. energy: -0.394 local terms energy: -157.560660 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -473.961695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.961695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.961695 (E_RNA) where: Base-Base interactions energy: -327.624 where: short stacking energy: -143.618 Base-Backbone interact. energy: -0.278 local terms energy: -146.060145 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -39.853 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: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -432.827679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.827679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.827679 (E_RNA) where: Base-Base interactions energy: -310.198 where: short stacking energy: -133.731 Base-Backbone interact. energy: -0.529 local terms energy: -122.100650 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -26.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -435.071908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.071908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.071908 (E_RNA) where: Base-Base interactions energy: -296.162 where: short stacking energy: -126.612 Base-Backbone interact. energy: 0.207 local terms energy: -139.116523 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -173.044413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.044413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.044413 (E_RNA) where: Base-Base interactions energy: -64.478 where: short stacking energy: -63.835 Base-Backbone interact. energy: -0.329 local terms energy: -108.237888 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -8.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -238.191276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.191276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.191276 (E_RNA) where: Base-Base interactions energy: -139.715 where: short stacking energy: -77.427 Base-Backbone interact. energy: -0.291 local terms energy: -98.185177 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -8.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -158.419059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.419059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.419059 (E_RNA) where: Base-Base interactions energy: -59.701 where: short stacking energy: -48.668 Base-Backbone interact. energy: -0.412 local terms energy: -98.306192 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -2.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -156.877710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.877710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.877710 (E_RNA) where: Base-Base interactions energy: -63.852 where: short stacking energy: -52.610 Base-Backbone interact. energy: -0.438 local terms energy: -92.587737 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -6.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -537.994789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.994789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.994789 (E_RNA) where: Base-Base interactions energy: -366.391 where: short stacking energy: -161.637 Base-Backbone interact. energy: -1.205 local terms energy: -170.398660 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -45.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -500.706951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.706951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.706951 (E_RNA) where: Base-Base interactions energy: -333.867 where: short stacking energy: -155.920 Base-Backbone interact. energy: -0.133 local terms energy: -166.707491 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -500.299660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.299660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.299660 (E_RNA) where: Base-Base interactions energy: -350.493 where: short stacking energy: -157.490 Base-Backbone interact. energy: -1.512 local terms energy: -148.294347 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -39.412 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: 136 Temperature: 1.050000 Total energy: -487.990604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.990604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.990604 (E_RNA) where: Base-Base interactions energy: -341.591 where: short stacking energy: -149.829 Base-Backbone interact. energy: -0.030 local terms energy: -146.370238 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -40.893 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: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -433.489550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.489550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.489550 (E_RNA) where: Base-Base interactions energy: -295.109 where: short stacking energy: -130.972 Base-Backbone interact. energy: -0.833 local terms energy: -137.547291 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -29.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -432.929949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.929949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.929949 (E_RNA) where: Base-Base interactions energy: -299.277 where: short stacking energy: -129.140 Base-Backbone interact. energy: 0.491 local terms energy: -134.143440 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -275.400883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.400883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.400883 (E_RNA) where: Base-Base interactions energy: -155.074 where: short stacking energy: -92.924 Base-Backbone interact. energy: -0.843 local terms energy: -119.484215 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -164.344356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.344356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.344356 (E_RNA) where: Base-Base interactions energy: -69.011 where: short stacking energy: -54.654 Base-Backbone interact. energy: -0.279 local terms energy: -95.053957 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -9.170 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: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -151.934334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.934334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.934334 (E_RNA) where: Base-Base interactions energy: -56.832 where: short stacking energy: -56.794 Base-Backbone interact. energy: -0.388 local terms energy: -94.714539 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -1.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -134.906962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.906962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.906962 (E_RNA) where: Base-Base interactions energy: -59.575 where: short stacking energy: -45.379 Base-Backbone interact. energy: -0.568 local terms energy: -74.763520 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -0.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -534.502409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.502409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.502409 (E_RNA) where: Base-Base interactions energy: -371.647 where: short stacking energy: -153.997 Base-Backbone interact. energy: -0.143 local terms energy: -162.712378 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -517.783956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.783956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.783956 (E_RNA) where: Base-Base interactions energy: -355.249 where: short stacking energy: -145.950 Base-Backbone interact. energy: -1.823 local terms energy: -160.712102 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -41.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -496.646499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.646499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.646499 (E_RNA) where: Base-Base interactions energy: -330.553 where: short stacking energy: -158.131 Base-Backbone interact. energy: 1.239 local terms energy: -167.332448 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -458.868860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.868860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.868860 (E_RNA) where: Base-Base interactions energy: -320.909 where: short stacking energy: -139.301 Base-Backbone interact. energy: -0.701 local terms energy: -137.259506 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -34.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -477.780446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.780446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.780446 (E_RNA) where: Base-Base interactions energy: -331.099 where: short stacking energy: -146.411 Base-Backbone interact. energy: -0.064 local terms energy: -146.617741 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -44.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -431.777862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.777862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.777862 (E_RNA) where: Base-Base interactions energy: -310.691 where: short stacking energy: -134.446 Base-Backbone interact. energy: -0.413 local terms energy: -120.673634 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -26.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -249.375277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.375277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.375277 (E_RNA) where: Base-Base interactions energy: -150.350 where: short stacking energy: -91.203 Base-Backbone interact. energy: -0.262 local terms energy: -98.763467 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -14.554 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: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -160.561833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.561833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.561833 (E_RNA) where: Base-Base interactions energy: -71.205 where: short stacking energy: -59.162 Base-Backbone interact. energy: 0.680 local terms energy: -90.037010 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -0.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -156.810150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.810150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.810150 (E_RNA) where: Base-Base interactions energy: -58.430 where: short stacking energy: -55.933 Base-Backbone interact. energy: -0.160 local terms energy: -98.219848 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -0.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -148.166069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.166069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.166069 (E_RNA) where: Base-Base interactions energy: -62.954 where: short stacking energy: -60.353 Base-Backbone interact. energy: 0.890 local terms energy: -86.102338 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -11.155 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -5.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -549.593980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.593980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.593980 (E_RNA) where: Base-Base interactions energy: -389.401 where: short stacking energy: -161.313 Base-Backbone interact. energy: -0.715 local terms energy: -159.477410 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -512.007800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.007800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.007800 (E_RNA) where: Base-Base interactions energy: -358.441 where: short stacking energy: -153.609 Base-Backbone interact. energy: -0.868 local terms energy: -152.699495 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -39.916 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: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -492.551630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.551630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.551630 (E_RNA) where: Base-Base interactions energy: -342.753 where: short stacking energy: -170.968 Base-Backbone interact. energy: 1.295 local terms energy: -151.093458 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -449.028542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.028542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.028542 (E_RNA) where: Base-Base interactions energy: -308.959 where: short stacking energy: -137.814 Base-Backbone interact. energy: -0.416 local terms energy: -139.652779 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -427.778214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.778214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.778214 (E_RNA) where: Base-Base interactions energy: -293.352 where: short stacking energy: -125.049 Base-Backbone interact. energy: -0.247 local terms energy: -134.179488 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -27.581 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: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -463.257745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.257745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.257745 (E_RNA) where: Base-Base interactions energy: -330.255 where: short stacking energy: -148.683 Base-Backbone interact. energy: -1.200 local terms energy: -131.802419 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -38.450 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: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -251.826247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.826247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.826247 (E_RNA) where: Base-Base interactions energy: -142.858 where: short stacking energy: -95.311 Base-Backbone interact. energy: -0.127 local terms energy: -108.840905 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -14.038 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: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -177.125429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.125429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.125429 (E_RNA) where: Base-Base interactions energy: -75.159 where: short stacking energy: -56.191 Base-Backbone interact. energy: -0.476 local terms energy: -101.491095 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -8.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -153.626309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.626309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.626309 (E_RNA) where: Base-Base interactions energy: -58.215 where: short stacking energy: -59.006 Base-Backbone interact. energy: -0.454 local terms energy: -94.956969 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -5.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -134.177891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.177891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.177891 (E_RNA) where: Base-Base interactions energy: -51.242 where: short stacking energy: -42.692 Base-Backbone interact. energy: -0.301 local terms energy: -82.635398 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: 5.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -544.901570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.901570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.901570 (E_RNA) where: Base-Base interactions energy: -376.263 where: short stacking energy: -151.692 Base-Backbone interact. energy: -0.026 local terms energy: -168.613098 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -44.384 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: 139 Temperature: 0.950000 Total energy: -512.553799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.553799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.553799 (E_RNA) where: Base-Base interactions energy: -351.991 where: short stacking energy: -155.298 Base-Backbone interact. energy: -0.024 local terms energy: -160.539173 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -497.724626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.724626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.724626 (E_RNA) where: Base-Base interactions energy: -334.431 where: short stacking energy: -152.313 Base-Backbone interact. energy: -0.608 local terms energy: -162.685325 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -455.204041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.204041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.204041 (E_RNA) where: Base-Base interactions energy: -308.123 where: short stacking energy: -137.706 Base-Backbone interact. energy: -0.519 local terms energy: -146.561859 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -436.230728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.230728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.230728 (E_RNA) where: Base-Base interactions energy: -315.385 where: short stacking energy: -122.949 Base-Backbone interact. energy: 0.933 local terms energy: -121.779214 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -24.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -445.017176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.017176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.017176 (E_RNA) where: Base-Base interactions energy: -307.337 where: short stacking energy: -144.958 Base-Backbone interact. energy: -0.016 local terms energy: -137.664468 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -244.273499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.273499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.273499 (E_RNA) where: Base-Base interactions energy: -130.997 where: short stacking energy: -71.055 Base-Backbone interact. energy: -2.303 local terms energy: -110.973553 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -11.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -166.509475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.509475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.509475 (E_RNA) where: Base-Base interactions energy: -59.208 where: short stacking energy: -54.674 Base-Backbone interact. energy: 0.506 local terms energy: -107.807406 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -6.626 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: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -150.622845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.622845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.622845 (E_RNA) where: Base-Base interactions energy: -66.485 where: short stacking energy: -39.478 Base-Backbone interact. energy: -0.257 local terms energy: -83.880950 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: 3.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -150.374710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.374710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.374710 (E_RNA) where: Base-Base interactions energy: -59.565 where: short stacking energy: -47.507 Base-Backbone interact. energy: -1.318 local terms energy: -89.492064 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -3.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -546.515454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.515454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.515454 (E_RNA) where: Base-Base interactions energy: -375.188 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.044 local terms energy: -171.283457 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -45.036 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: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -502.864656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.864656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.864656 (E_RNA) where: Base-Base interactions energy: -338.832 where: short stacking energy: -145.823 Base-Backbone interact. energy: 1.472 local terms energy: -165.503801 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -503.290178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.290178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.290178 (E_RNA) where: Base-Base interactions energy: -345.527 where: short stacking energy: -168.083 Base-Backbone interact. energy: -0.166 local terms energy: -157.597991 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -439.509817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.509817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.509817 (E_RNA) where: Base-Base interactions energy: -302.205 where: short stacking energy: -126.924 Base-Backbone interact. energy: -0.386 local terms energy: -136.919213 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -436.266156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.266156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.266156 (E_RNA) where: Base-Base interactions energy: -290.860 where: short stacking energy: -119.368 Base-Backbone interact. energy: -1.546 local terms energy: -143.860306 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -29.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -436.758167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.758167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.758167 (E_RNA) where: Base-Base interactions energy: -313.446 where: short stacking energy: -137.932 Base-Backbone interact. energy: 1.474 local terms energy: -124.786060 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -35.690 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: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -275.057837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.057837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.057837 (E_RNA) where: Base-Base interactions energy: -178.611 where: short stacking energy: -86.285 Base-Backbone interact. energy: -0.548 local terms energy: -95.898279 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -18.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -175.459462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.459462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.459462 (E_RNA) where: Base-Base interactions energy: -73.377 where: short stacking energy: -65.333 Base-Backbone interact. energy: -0.340 local terms energy: -101.743008 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -18.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -149.273264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.273264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.273264 (E_RNA) where: Base-Base interactions energy: -66.377 where: short stacking energy: -51.094 Base-Backbone interact. energy: -0.358 local terms energy: -82.538194 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -1.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -147.950415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.950415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.950415 (E_RNA) where: Base-Base interactions energy: -64.881 where: short stacking energy: -49.844 Base-Backbone interact. energy: -1.330 local terms energy: -81.739224 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -1.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -542.255579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.255579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.255579 (E_RNA) where: Base-Base interactions energy: -384.868 where: short stacking energy: -155.991 Base-Backbone interact. energy: -0.053 local terms energy: -157.334171 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -513.732281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.732281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.732281 (E_RNA) where: Base-Base interactions energy: -345.190 where: short stacking energy: -161.127 Base-Backbone interact. energy: 1.620 local terms energy: -170.162437 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -497.557120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.557120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.557120 (E_RNA) where: Base-Base interactions energy: -348.934 where: short stacking energy: -148.811 Base-Backbone interact. energy: 1.686 local terms energy: -150.310076 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -452.944340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.944340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.944340 (E_RNA) where: Base-Base interactions energy: -307.731 where: short stacking energy: -133.029 Base-Backbone interact. energy: -0.225 local terms energy: -144.988180 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -38.533 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: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -431.152279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.152279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.152279 (E_RNA) where: Base-Base interactions energy: -289.747 where: short stacking energy: -123.813 Base-Backbone interact. energy: -0.848 local terms energy: -140.557636 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -27.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -447.020778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.020778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.020778 (E_RNA) where: Base-Base interactions energy: -306.109 where: short stacking energy: -141.544 Base-Backbone interact. energy: -0.478 local terms energy: -140.434488 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -35.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -291.734289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.734289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.734289 (E_RNA) where: Base-Base interactions energy: -181.106 where: short stacking energy: -75.846 Base-Backbone interact. energy: -0.303 local terms energy: -110.325643 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -15.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -171.233786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.233786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.233786 (E_RNA) where: Base-Base interactions energy: -75.866 where: short stacking energy: -59.229 Base-Backbone interact. energy: 0.602 local terms energy: -95.969519 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -2.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -160.983087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.983087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.983087 (E_RNA) where: Base-Base interactions energy: -84.909 where: short stacking energy: -60.922 Base-Backbone interact. energy: -1.402 local terms energy: -74.671526 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: 0.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -155.101389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.101389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.101389 (E_RNA) where: Base-Base interactions energy: -71.183 where: short stacking energy: -53.645 Base-Backbone interact. energy: -0.651 local terms energy: -83.267488 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -2.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -544.381873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.381873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.381873 (E_RNA) where: Base-Base interactions energy: -386.699 where: short stacking energy: -160.669 Base-Backbone interact. energy: -0.648 local terms energy: -157.035245 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -44.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -495.749599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.749599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.749599 (E_RNA) where: Base-Base interactions energy: -336.506 where: short stacking energy: -159.241 Base-Backbone interact. energy: -0.056 local terms energy: -159.187544 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -510.222871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.222871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.222871 (E_RNA) where: Base-Base interactions energy: -347.345 where: short stacking energy: -161.207 Base-Backbone interact. energy: -0.126 local terms energy: -162.751573 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -467.728819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.728819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.728819 (E_RNA) where: Base-Base interactions energy: -327.956 where: short stacking energy: -133.452 Base-Backbone interact. energy: -0.551 local terms energy: -139.221648 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -33.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -452.303386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.303386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.303386 (E_RNA) where: Base-Base interactions energy: -321.405 where: short stacking energy: -137.837 Base-Backbone interact. energy: -0.183 local terms energy: -130.715380 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -32.743 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: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -405.616624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.616624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.616624 (E_RNA) where: Base-Base interactions energy: -285.593 where: short stacking energy: -120.453 Base-Backbone interact. energy: -1.129 local terms energy: -118.894312 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -26.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -293.497955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.497955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.497955 (E_RNA) where: Base-Base interactions energy: -185.682 where: short stacking energy: -74.844 Base-Backbone interact. energy: -0.438 local terms energy: -107.378556 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -9.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -193.989945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.989945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.989945 (E_RNA) where: Base-Base interactions energy: -84.741 where: short stacking energy: -76.039 Base-Backbone interact. energy: -0.030 local terms energy: -109.218443 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -12.407 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: 142 Temperature: 1.300000 Total energy: -170.893059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.893059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.893059 (E_RNA) where: Base-Base interactions energy: -92.045 where: short stacking energy: -52.623 Base-Backbone interact. energy: 0.694 local terms energy: -79.541793 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -3.711 tors. eta vs tors. theta energy: -5.645 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: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -150.044018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.044018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.044018 (E_RNA) where: Base-Base interactions energy: -58.521 where: short stacking energy: -39.704 Base-Backbone interact. energy: -0.264 local terms energy: -91.258409 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -2.932 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: 143 Temperature: 0.900000 Total energy: -544.779959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.779959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.779959 (E_RNA) where: Base-Base interactions energy: -384.446 where: short stacking energy: -152.003 Base-Backbone interact. energy: -0.161 local terms energy: -160.173024 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -495.866010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.866010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.866010 (E_RNA) where: Base-Base interactions energy: -343.488 where: short stacking energy: -157.675 Base-Backbone interact. energy: -0.717 local terms energy: -151.661057 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -484.144897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.144897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.144897 (E_RNA) where: Base-Base interactions energy: -319.761 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.838 local terms energy: -163.546434 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -470.476782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.476782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.476782 (E_RNA) where: Base-Base interactions energy: -334.037 where: short stacking energy: -142.651 Base-Backbone interact. energy: 2.087 local terms energy: -138.526853 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -30.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -454.702029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.702029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.702029 (E_RNA) where: Base-Base interactions energy: -310.353 where: short stacking energy: -134.159 Base-Backbone interact. energy: -0.822 local terms energy: -143.526821 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -31.066 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: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -414.292612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.292612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.292612 (E_RNA) where: Base-Base interactions energy: -293.131 where: short stacking energy: -131.577 Base-Backbone interact. energy: -0.924 local terms energy: -120.237761 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -29.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -277.257075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.257075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.257075 (E_RNA) where: Base-Base interactions energy: -163.121 where: short stacking energy: -82.750 Base-Backbone interact. energy: -1.632 local terms energy: -112.504323 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -18.366 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: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -169.610724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.610724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.610724 (E_RNA) where: Base-Base interactions energy: -86.594 where: short stacking energy: -60.892 Base-Backbone interact. energy: 1.830 local terms energy: -84.847096 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -4.693 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: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -163.439082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.439082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.439082 (E_RNA) where: Base-Base interactions energy: -72.725 where: short stacking energy: -47.439 Base-Backbone interact. energy: -1.993 local terms energy: -88.721521 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: 1.824 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: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -163.759098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.759098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.759098 (E_RNA) where: Base-Base interactions energy: -64.819 where: short stacking energy: -53.762 Base-Backbone interact. energy: -0.721 local terms energy: -98.219210 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -6.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -558.004755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.004755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.004755 (E_RNA) where: Base-Base interactions energy: -393.829 where: short stacking energy: -170.514 Base-Backbone interact. energy: -0.836 local terms energy: -163.340289 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -515.957342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.957342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.957342 (E_RNA) where: Base-Base interactions energy: -356.014 where: short stacking energy: -157.049 Base-Backbone interact. energy: -0.764 local terms energy: -159.179527 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -477.708741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.708741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.708741 (E_RNA) where: Base-Base interactions energy: -322.542 where: short stacking energy: -143.793 Base-Backbone interact. energy: -0.006 local terms energy: -155.160662 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -474.914406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.914406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.914406 (E_RNA) where: Base-Base interactions energy: -333.797 where: short stacking energy: -135.883 Base-Backbone interact. energy: 1.602 local terms energy: -142.719534 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -418.816575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.816575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.816575 (E_RNA) where: Base-Base interactions energy: -291.626 where: short stacking energy: -134.951 Base-Backbone interact. energy: -0.750 local terms energy: -126.440934 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -32.138 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: 144 Temperature: 1.150000 Total energy: -430.742102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.742102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.742102 (E_RNA) where: Base-Base interactions energy: -308.881 where: short stacking energy: -125.397 Base-Backbone interact. energy: 5.463 local terms energy: -127.324681 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -25.972 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: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -298.303041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.303041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.303041 (E_RNA) where: Base-Base interactions energy: -176.399 where: short stacking energy: -90.962 Base-Backbone interact. energy: -0.333 local terms energy: -121.570641 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -19.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -155.420114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.420114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.420114 (E_RNA) where: Base-Base interactions energy: -70.169 where: short stacking energy: -61.559 Base-Backbone interact. energy: 0.842 local terms energy: -86.093450 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -7.370 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: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -147.624169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.624169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.624169 (E_RNA) where: Base-Base interactions energy: -55.338 where: short stacking energy: -36.549 Base-Backbone interact. energy: -0.481 local terms energy: -91.805126 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: 0.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -133.832894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.832894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.832894 (E_RNA) where: Base-Base interactions energy: -37.380 where: short stacking energy: -35.232 Base-Backbone interact. energy: -0.473 local terms energy: -95.980210 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -3.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -549.729787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.729787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.729787 (E_RNA) where: Base-Base interactions energy: -374.189 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.125 local terms energy: -175.415610 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -485.977244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.977244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.977244 (E_RNA) where: Base-Base interactions energy: -327.781 where: short stacking energy: -159.576 Base-Backbone interact. energy: -0.012 local terms energy: -158.184297 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -43.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -496.857087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.857087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.857087 (E_RNA) where: Base-Base interactions energy: -350.595 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.309 local terms energy: -145.952758 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -44.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -475.047281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.047281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.047281 (E_RNA) where: Base-Base interactions energy: -326.782 where: short stacking energy: -145.650 Base-Backbone interact. energy: -0.660 local terms energy: -147.605037 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -420.694944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.694944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.694944 (E_RNA) where: Base-Base interactions energy: -286.511 where: short stacking energy: -120.887 Base-Backbone interact. energy: -0.172 local terms energy: -134.011546 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -31.236 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: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -442.655591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.655591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.655591 (E_RNA) where: Base-Base interactions energy: -308.480 where: short stacking energy: -130.612 Base-Backbone interact. energy: -1.147 local terms energy: -133.028729 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -264.099541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.099541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.099541 (E_RNA) where: Base-Base interactions energy: -163.834 where: short stacking energy: -93.805 Base-Backbone interact. energy: 5.159 local terms energy: -105.425302 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -16.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -165.656208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.656208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.656208 (E_RNA) where: Base-Base interactions energy: -64.569 where: short stacking energy: -44.321 Base-Backbone interact. energy: 1.284 local terms energy: -102.371812 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: 5.732 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: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -144.767079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.767079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.767079 (E_RNA) where: Base-Base interactions energy: -49.545 where: short stacking energy: -40.394 Base-Backbone interact. energy: 0.168 local terms energy: -95.390141 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -4.943 tors. eta vs tors. theta energy: -5.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -143.764567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.764567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.764567 (E_RNA) where: Base-Base interactions energy: -64.174 where: short stacking energy: -55.905 Base-Backbone interact. energy: -0.826 local terms energy: -78.764318 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -16.955 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: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -547.948891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.948891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.948891 (E_RNA) where: Base-Base interactions energy: -382.630 where: short stacking energy: -160.318 Base-Backbone interact. energy: -2.119 local terms energy: -163.200691 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -477.275429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.275429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.275429 (E_RNA) where: Base-Base interactions energy: -313.100 where: short stacking energy: -141.028 Base-Backbone interact. energy: -0.071 local terms energy: -164.104989 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -503.032546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.032546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.032546 (E_RNA) where: Base-Base interactions energy: -345.369 where: short stacking energy: -154.807 Base-Backbone interact. energy: 0.723 local terms energy: -158.385980 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -460.451293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.451293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.451293 (E_RNA) where: Base-Base interactions energy: -324.094 where: short stacking energy: -131.902 Base-Backbone interact. energy: 1.438 local terms energy: -137.794695 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -419.601501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.601501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.601501 (E_RNA) where: Base-Base interactions energy: -290.654 where: short stacking energy: -133.607 Base-Backbone interact. energy: -0.437 local terms energy: -128.510449 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -29.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -397.555952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.555952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.555952 (E_RNA) where: Base-Base interactions energy: -270.930 where: short stacking energy: -121.347 Base-Backbone interact. energy: -0.132 local terms energy: -126.494040 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -22.576 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: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -224.393676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.393676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.393676 (E_RNA) where: Base-Base interactions energy: -115.287 where: short stacking energy: -65.060 Base-Backbone interact. energy: -0.171 local terms energy: -108.935739 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -15.087 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: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -171.841243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.841243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.841243 (E_RNA) where: Base-Base interactions energy: -65.270 where: short stacking energy: -61.206 Base-Backbone interact. energy: -1.217 local terms energy: -105.353981 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -13.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -164.713948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.713948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.713948 (E_RNA) where: Base-Base interactions energy: -83.652 where: short stacking energy: -43.958 Base-Backbone interact. energy: 0.618 local terms energy: -81.680120 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: 1.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -150.189002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.189002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.189002 (E_RNA) where: Base-Base interactions energy: -62.505 where: short stacking energy: -54.474 Base-Backbone interact. energy: -0.247 local terms energy: -87.436966 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -6.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -544.928509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.928509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.928509 (E_RNA) where: Base-Base interactions energy: -376.866 where: short stacking energy: -161.314 Base-Backbone interact. energy: -0.392 local terms energy: -167.670455 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -48.100 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: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -505.612123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.612123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.612123 (E_RNA) where: Base-Base interactions energy: -356.101 where: short stacking energy: -147.746 Base-Backbone interact. energy: -0.183 local terms energy: -149.327442 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -470.660021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.660021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.660021 (E_RNA) where: Base-Base interactions energy: -310.950 where: short stacking energy: -146.200 Base-Backbone interact. energy: -0.553 local terms energy: -159.156936 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -481.161622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.161622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.161622 (E_RNA) where: Base-Base interactions energy: -330.794 where: short stacking energy: -140.654 Base-Backbone interact. energy: -1.232 local terms energy: -149.135729 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -418.491451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.491451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.491451 (E_RNA) where: Base-Base interactions energy: -287.858 where: short stacking energy: -122.945 Base-Backbone interact. energy: 0.139 local terms energy: -130.772600 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -26.443 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: 147 Temperature: 1.150000 Total energy: -429.261391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.261391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.261391 (E_RNA) where: Base-Base interactions energy: -299.806 where: short stacking energy: -123.581 Base-Backbone interact. energy: -1.753 local terms energy: -127.702967 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -250.418960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.418960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.418960 (E_RNA) where: Base-Base interactions energy: -154.016 where: short stacking energy: -94.175 Base-Backbone interact. energy: -0.294 local terms energy: -96.108579 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -19.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -214.271948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.271948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.271948 (E_RNA) where: Base-Base interactions energy: -103.856 where: short stacking energy: -85.014 Base-Backbone interact. energy: -0.831 local terms energy: -109.584478 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -22.583 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: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -159.258853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.258853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.258853 (E_RNA) where: Base-Base interactions energy: -61.588 where: short stacking energy: -49.650 Base-Backbone interact. energy: -0.665 local terms energy: -97.005913 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -8.331 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: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -158.570616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.570616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.570616 (E_RNA) where: Base-Base interactions energy: -56.857 where: short stacking energy: -55.598 Base-Backbone interact. energy: -0.770 local terms energy: -100.943259 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -4.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -545.035379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.035379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.035379 (E_RNA) where: Base-Base interactions energy: -378.042 where: short stacking energy: -172.127 Base-Backbone interact. energy: -0.178 local terms energy: -166.816021 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -499.137544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.137544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.137544 (E_RNA) where: Base-Base interactions energy: -343.813 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.195 local terms energy: -155.129465 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -482.815278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.815278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.815278 (E_RNA) where: Base-Base interactions energy: -337.067 where: short stacking energy: -155.293 Base-Backbone interact. energy: -0.360 local terms energy: -145.388453 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -457.239054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.239054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.239054 (E_RNA) where: Base-Base interactions energy: -308.097 where: short stacking energy: -132.545 Base-Backbone interact. energy: -0.254 local terms energy: -148.887879 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -40.936 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: 148 Temperature: 1.100000 Total energy: -424.393187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.393187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.393187 (E_RNA) where: Base-Base interactions energy: -287.082 where: short stacking energy: -129.330 Base-Backbone interact. energy: -0.604 local terms energy: -136.707202 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -18.624 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: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -420.002667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.002667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.002667 (E_RNA) where: Base-Base interactions energy: -284.188 where: short stacking energy: -123.560 Base-Backbone interact. energy: -0.519 local terms energy: -135.295894 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -31.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -231.924045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.924045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.924045 (E_RNA) where: Base-Base interactions energy: -128.759 where: short stacking energy: -79.506 Base-Backbone interact. energy: -0.481 local terms energy: -102.683595 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -10.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -172.377342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.377342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.377342 (E_RNA) where: Base-Base interactions energy: -52.182 where: short stacking energy: -49.034 Base-Backbone interact. energy: -0.543 local terms energy: -119.652254 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -11.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -155.395020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.395020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.395020 (E_RNA) where: Base-Base interactions energy: -58.503 where: short stacking energy: -53.811 Base-Backbone interact. energy: -0.046 local terms energy: -96.846358 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -6.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -170.408674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.408674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.408674 (E_RNA) where: Base-Base interactions energy: -81.492 where: short stacking energy: -58.025 Base-Backbone interact. energy: -0.645 local terms energy: -88.271674 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -2.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -550.259300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.259300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.259300 (E_RNA) where: Base-Base interactions energy: -387.675 where: short stacking energy: -157.900 Base-Backbone interact. energy: -0.025 local terms energy: -162.559628 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -490.979947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.979947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.979947 (E_RNA) where: Base-Base interactions energy: -349.189 where: short stacking energy: -147.706 Base-Backbone interact. energy: -0.076 local terms energy: -141.714985 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -33.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -490.058641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.058641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.058641 (E_RNA) where: Base-Base interactions energy: -345.809 where: short stacking energy: -142.759 Base-Backbone interact. energy: -0.593 local terms energy: -143.657071 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -471.569694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.569694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.569694 (E_RNA) where: Base-Base interactions energy: -311.541 where: short stacking energy: -152.050 Base-Backbone interact. energy: -0.466 local terms energy: -159.562465 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -423.452818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.452818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.452818 (E_RNA) where: Base-Base interactions energy: -285.946 where: short stacking energy: -124.580 Base-Backbone interact. energy: -2.935 local terms energy: -134.572380 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -437.107044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.107044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.107044 (E_RNA) where: Base-Base interactions energy: -301.232 where: short stacking energy: -128.545 Base-Backbone interact. energy: -0.342 local terms energy: -135.532631 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -263.937833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.937833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.937833 (E_RNA) where: Base-Base interactions energy: -144.372 where: short stacking energy: -79.877 Base-Backbone interact. energy: -0.278 local terms energy: -119.287560 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -13.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -179.372298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.372298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.372298 (E_RNA) where: Base-Base interactions energy: -102.755 where: short stacking energy: -38.068 Base-Backbone interact. energy: 1.645 local terms energy: -78.262370 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: 8.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -166.890400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.890400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.890400 (E_RNA) where: Base-Base interactions energy: -73.774 where: short stacking energy: -41.846 Base-Backbone interact. energy: -0.339 local terms energy: -92.778197 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: 0.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -171.359787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.359787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.359787 (E_RNA) where: Base-Base interactions energy: -75.418 where: short stacking energy: -55.965 Base-Backbone interact. energy: -1.036 local terms energy: -94.905598 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -6.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -553.708796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.708796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.708796 (E_RNA) where: Base-Base interactions energy: -391.233 where: short stacking energy: -158.353 Base-Backbone interact. energy: -0.267 local terms energy: -162.208060 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -48.393 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: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -476.346553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.346553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.346553 (E_RNA) where: Base-Base interactions energy: -339.393 where: short stacking energy: -135.675 Base-Backbone interact. energy: -1.182 local terms energy: -135.771053 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -498.542433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.542433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.542433 (E_RNA) where: Base-Base interactions energy: -333.749 where: short stacking energy: -154.410 Base-Backbone interact. energy: -0.183 local terms energy: -164.610128 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -442.185397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.185397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.185397 (E_RNA) where: Base-Base interactions energy: -297.733 where: short stacking energy: -133.255 Base-Backbone interact. energy: -0.029 local terms energy: -144.423552 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -440.627397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.627397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.627397 (E_RNA) where: Base-Base interactions energy: -307.480 where: short stacking energy: -131.749 Base-Backbone interact. energy: -0.585 local terms energy: -132.562424 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -32.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -409.965508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.965508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.965508 (E_RNA) where: Base-Base interactions energy: -276.802 where: short stacking energy: -119.286 Base-Backbone interact. energy: -0.692 local terms energy: -132.471435 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -29.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -240.079879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.079879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.079879 (E_RNA) where: Base-Base interactions energy: -131.547 where: short stacking energy: -76.488 Base-Backbone interact. energy: -0.308 local terms energy: -108.224869 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -4.341 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: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -246.045926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.045926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.045926 (E_RNA) where: Base-Base interactions energy: -143.714 where: short stacking energy: -63.062 Base-Backbone interact. energy: 1.646 local terms energy: -103.978421 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -15.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -186.961435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.961435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.961435 (E_RNA) where: Base-Base interactions energy: -100.604 where: short stacking energy: -52.933 Base-Backbone interact. energy: 2.179 local terms energy: -88.537169 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -0.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -162.099967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.099967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.099967 (E_RNA) where: Base-Base interactions energy: -74.591 where: short stacking energy: -60.974 Base-Backbone interact. energy: 2.091 local terms energy: -89.599798 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: 0.827 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: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -549.811180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.811180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.811180 (E_RNA) where: Base-Base interactions energy: -385.013 where: short stacking energy: -162.694 Base-Backbone interact. energy: -0.275 local terms energy: -164.523445 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -537.924939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.924939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.924939 (E_RNA) where: Base-Base interactions energy: -371.669 where: short stacking energy: -160.163 Base-Backbone interact. energy: 0.840 local terms energy: -167.096526 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -462.670343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.670343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.670343 (E_RNA) where: Base-Base interactions energy: -315.353 where: short stacking energy: -143.427 Base-Backbone interact. energy: -1.952 local terms energy: -145.365405 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -457.536103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.536103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.536103 (E_RNA) where: Base-Base interactions energy: -321.751 where: short stacking energy: -138.792 Base-Backbone interact. energy: 1.122 local terms energy: -136.906984 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -21.102 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: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -440.039441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.039441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.039441 (E_RNA) where: Base-Base interactions energy: -309.928 where: short stacking energy: -141.385 Base-Backbone interact. energy: -0.061 local terms energy: -130.050397 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -369.862363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.862363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.862363 (E_RNA) where: Base-Base interactions energy: -254.417 where: short stacking energy: -110.754 Base-Backbone interact. energy: -1.929 local terms energy: -113.515840 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -235.305826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.305826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.305826 (E_RNA) where: Base-Base interactions energy: -146.445 where: short stacking energy: -92.802 Base-Backbone interact. energy: -0.527 local terms energy: -88.333499 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -11.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -213.261064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.261064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.261064 (E_RNA) where: Base-Base interactions energy: -105.986 where: short stacking energy: -58.302 Base-Backbone interact. energy: -0.413 local terms energy: -106.862772 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -6.768 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: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -259.556166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.556166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.556166 (E_RNA) where: Base-Base interactions energy: -141.327 where: short stacking energy: -66.286 Base-Backbone interact. energy: -0.937 local terms energy: -117.292096 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -17.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -152.873854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.873854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.873854 (E_RNA) where: Base-Base interactions energy: -73.120 where: short stacking energy: -45.370 Base-Backbone interact. energy: -1.257 local terms energy: -78.497199 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: 2.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -545.798424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.798424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.798424 (E_RNA) where: Base-Base interactions energy: -384.433 where: short stacking energy: -164.842 Base-Backbone interact. energy: -0.097 local terms energy: -161.268304 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -515.048280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.048280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.048280 (E_RNA) where: Base-Base interactions energy: -354.991 where: short stacking energy: -155.895 Base-Backbone interact. energy: -1.191 local terms energy: -158.866969 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -469.261140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.261140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.261140 (E_RNA) where: Base-Base interactions energy: -319.728 where: short stacking energy: -138.760 Base-Backbone interact. energy: -0.743 local terms energy: -148.789350 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -39.933 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: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -451.192678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.192678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.192678 (E_RNA) where: Base-Base interactions energy: -311.989 where: short stacking energy: -134.963 Base-Backbone interact. energy: -0.118 local terms energy: -139.085529 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -32.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -406.508951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.508951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.508951 (E_RNA) where: Base-Base interactions energy: -261.938 where: short stacking energy: -115.932 Base-Backbone interact. energy: -0.166 local terms energy: -144.405385 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -341.013577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.013577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.013577 (E_RNA) where: Base-Base interactions energy: -213.263 where: short stacking energy: -107.403 Base-Backbone interact. energy: -0.456 local terms energy: -127.294853 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -21.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -256.873219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.873219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.873219 (E_RNA) where: Base-Base interactions energy: -139.110 where: short stacking energy: -89.624 Base-Backbone interact. energy: -0.350 local terms energy: -117.413257 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -19.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -199.755249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.755249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.755249 (E_RNA) where: Base-Base interactions energy: -94.124 where: short stacking energy: -61.769 Base-Backbone interact. energy: -0.500 local terms energy: -105.131233 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -9.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -259.091106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.091106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.091106 (E_RNA) where: Base-Base interactions energy: -158.663 where: short stacking energy: -69.717 Base-Backbone interact. energy: -0.458 local terms energy: -99.969872 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -10.477 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: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -150.335642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.335642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.335642 (E_RNA) where: Base-Base interactions energy: -57.594 where: short stacking energy: -49.711 Base-Backbone interact. energy: 0.802 local terms energy: -93.543493 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: 4.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -543.976980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.976980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.976980 (E_RNA) where: Base-Base interactions energy: -386.591 where: short stacking energy: -155.946 Base-Backbone interact. energy: -0.372 local terms energy: -157.014264 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -497.230513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.230513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.230513 (E_RNA) where: Base-Base interactions energy: -354.701 where: short stacking energy: -148.997 Base-Backbone interact. energy: -0.642 local terms energy: -141.886756 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -498.271952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.271952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.271952 (E_RNA) where: Base-Base interactions energy: -342.440 where: short stacking energy: -148.265 Base-Backbone interact. energy: -0.397 local terms energy: -155.434915 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -436.088212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.088212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.088212 (E_RNA) where: Base-Base interactions energy: -310.971 where: short stacking energy: -139.865 Base-Backbone interact. energy: -0.376 local terms energy: -124.741236 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -32.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -431.353551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.353551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.353551 (E_RNA) where: Base-Base interactions energy: -292.630 where: short stacking energy: -141.347 Base-Backbone interact. energy: -0.632 local terms energy: -138.091585 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -328.924696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.924696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.924696 (E_RNA) where: Base-Base interactions energy: -200.053 where: short stacking energy: -108.930 Base-Backbone interact. energy: -0.412 local terms energy: -128.460086 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -23.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -234.421905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.421905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.421905 (E_RNA) where: Base-Base interactions energy: -132.808 where: short stacking energy: -84.926 Base-Backbone interact. energy: 0.597 local terms energy: -102.211212 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -15.481 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: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -214.483718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.483718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.483718 (E_RNA) where: Base-Base interactions energy: -107.826 where: short stacking energy: -60.957 Base-Backbone interact. energy: -0.319 local terms energy: -106.339335 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -5.540 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: 153 Temperature: 1.300000 Total energy: -147.894300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.894300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.894300 (E_RNA) where: Base-Base interactions energy: -58.907 where: short stacking energy: -43.173 Base-Backbone interact. energy: -0.631 local terms energy: -88.356106 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: 0.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -155.284067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.284067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.284067 (E_RNA) where: Base-Base interactions energy: -64.962 where: short stacking energy: -53.837 Base-Backbone interact. energy: -0.659 local terms energy: -89.663491 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -2.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -551.469935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.469935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.469935 (E_RNA) where: Base-Base interactions energy: -383.288 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.199 local terms energy: -167.983273 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -499.076731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.076731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.076731 (E_RNA) where: Base-Base interactions energy: -348.362 where: short stacking energy: -156.788 Base-Backbone interact. energy: -0.534 local terms energy: -150.181378 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -502.840472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.840472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.840472 (E_RNA) where: Base-Base interactions energy: -345.588 where: short stacking energy: -158.363 Base-Backbone interact. energy: -0.574 local terms energy: -156.678608 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -457.192962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.192962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.192962 (E_RNA) where: Base-Base interactions energy: -301.142 where: short stacking energy: -135.554 Base-Backbone interact. energy: -0.693 local terms energy: -155.357747 where: bonds (distance) C4'-P energy: -35.218 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -434.870791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.870791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.870791 (E_RNA) where: Base-Base interactions energy: -295.476 where: short stacking energy: -138.336 Base-Backbone interact. energy: -0.438 local terms energy: -138.956943 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -39.600 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: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -357.672598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.672598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.672598 (E_RNA) where: Base-Base interactions energy: -238.497 where: short stacking energy: -113.704 Base-Backbone interact. energy: 0.545 local terms energy: -119.720292 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -20.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -244.980275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.980275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.980275 (E_RNA) where: Base-Base interactions energy: -141.186 where: short stacking energy: -72.104 Base-Backbone interact. energy: -0.397 local terms energy: -103.397512 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -5.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -283.088034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.088034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.088034 (E_RNA) where: Base-Base interactions energy: -181.422 where: short stacking energy: -94.203 Base-Backbone interact. energy: 1.059 local terms energy: -102.725763 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -15.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -153.703418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.703418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.703418 (E_RNA) where: Base-Base interactions energy: -55.628 where: short stacking energy: -55.628 Base-Backbone interact. energy: -0.668 local terms energy: -97.407143 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -7.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -156.670597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.670597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.670597 (E_RNA) where: Base-Base interactions energy: -56.179 where: short stacking energy: -49.633 Base-Backbone interact. energy: -1.027 local terms energy: -99.464167 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -7.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -551.967002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.967002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.967002 (E_RNA) where: Base-Base interactions energy: -380.205 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.126 local terms energy: -171.635720 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -494.119550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.119550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.119550 (E_RNA) where: Base-Base interactions energy: -343.922 where: short stacking energy: -151.313 Base-Backbone interact. energy: 0.973 local terms energy: -151.170845 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -492.085111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.085111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.085111 (E_RNA) where: Base-Base interactions energy: -344.493 where: short stacking energy: -140.069 Base-Backbone interact. energy: -0.586 local terms energy: -147.005520 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -443.475162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.475162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.475162 (E_RNA) where: Base-Base interactions energy: -302.763 where: short stacking energy: -135.345 Base-Backbone interact. energy: 0.599 local terms energy: -141.310753 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -437.732058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.732058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.732058 (E_RNA) where: Base-Base interactions energy: -301.428 where: short stacking energy: -136.162 Base-Backbone interact. energy: -1.019 local terms energy: -135.285159 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -34.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -333.679495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.679495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.679495 (E_RNA) where: Base-Base interactions energy: -213.001 where: short stacking energy: -93.613 Base-Backbone interact. energy: -0.822 local terms energy: -119.856499 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -18.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -294.050657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.050657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.050657 (E_RNA) where: Base-Base interactions energy: -179.133 where: short stacking energy: -73.007 Base-Backbone interact. energy: -0.274 local terms energy: -114.643366 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -18.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -235.885957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.885957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.885957 (E_RNA) where: Base-Base interactions energy: -125.075 where: short stacking energy: -77.577 Base-Backbone interact. energy: -0.082 local terms energy: -110.729161 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -16.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -161.148453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.148453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.148453 (E_RNA) where: Base-Base interactions energy: -68.774 where: short stacking energy: -50.074 Base-Backbone interact. energy: -0.254 local terms energy: -92.120175 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: 2.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -147.590335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.590335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.590335 (E_RNA) where: Base-Base interactions energy: -60.738 where: short stacking energy: -49.491 Base-Backbone interact. energy: -0.171 local terms energy: -86.681083 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -3.485 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: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -543.958855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.958855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.958855 (E_RNA) where: Base-Base interactions energy: -375.312 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.199 local terms energy: -168.448164 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -43.430 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: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -500.219473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.219473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.219473 (E_RNA) where: Base-Base interactions energy: -342.337 where: short stacking energy: -137.755 Base-Backbone interact. energy: -0.965 local terms energy: -156.918192 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -479.961304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.961304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.961304 (E_RNA) where: Base-Base interactions energy: -329.705 where: short stacking energy: -143.174 Base-Backbone interact. energy: -0.158 local terms energy: -150.098953 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -35.392 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -18.427 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: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -447.856860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.856860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.856860 (E_RNA) where: Base-Base interactions energy: -311.459 where: short stacking energy: -130.444 Base-Backbone interact. energy: -0.146 local terms energy: -136.251947 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -29.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -440.164617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.164617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.164617 (E_RNA) where: Base-Base interactions energy: -291.359 where: short stacking energy: -134.959 Base-Backbone interact. energy: -0.334 local terms energy: -148.471610 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -41.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -330.845135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.845135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.845135 (E_RNA) where: Base-Base interactions energy: -205.515 where: short stacking energy: -95.888 Base-Backbone interact. energy: -0.279 local terms energy: -125.050694 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -22.415 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: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -263.388336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.388336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.388336 (E_RNA) where: Base-Base interactions energy: -157.055 where: short stacking energy: -80.736 Base-Backbone interact. energy: 1.538 local terms energy: -107.871580 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -13.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -254.197665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.197665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.197665 (E_RNA) where: Base-Base interactions energy: -140.071 where: short stacking energy: -89.902 Base-Backbone interact. energy: 0.460 local terms energy: -114.586902 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -21.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -147.303570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.303570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.303570 (E_RNA) where: Base-Base interactions energy: -48.492 where: short stacking energy: -38.698 Base-Backbone interact. energy: 0.593 local terms energy: -99.405273 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -2.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -171.880467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.880467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.880467 (E_RNA) where: Base-Base interactions energy: -76.505 where: short stacking energy: -34.182 Base-Backbone interact. energy: 3.144 local terms energy: -98.520277 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: 3.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -544.197276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.197276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.197276 (E_RNA) where: Base-Base interactions energy: -376.381 where: short stacking energy: -159.541 Base-Backbone interact. energy: -0.133 local terms energy: -167.683003 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -515.389087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.389087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.389087 (E_RNA) where: Base-Base interactions energy: -355.845 where: short stacking energy: -159.626 Base-Backbone interact. energy: -0.172 local terms energy: -159.372318 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -37.264 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -482.293030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.293030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.293030 (E_RNA) where: Base-Base interactions energy: -337.602 where: short stacking energy: -152.636 Base-Backbone interact. energy: -0.440 local terms energy: -144.250811 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -450.485377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.485377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.485377 (E_RNA) where: Base-Base interactions energy: -317.995 where: short stacking energy: -156.713 Base-Backbone interact. energy: -0.168 local terms energy: -132.323043 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -40.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -415.453244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.453244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.453244 (E_RNA) where: Base-Base interactions energy: -288.337 where: short stacking energy: -118.086 Base-Backbone interact. energy: -0.924 local terms energy: -126.192382 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -350.922820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.922820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.922820 (E_RNA) where: Base-Base interactions energy: -229.487 where: short stacking energy: -113.948 Base-Backbone interact. energy: -0.253 local terms energy: -121.183189 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -26.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -259.887695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.887695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.887695 (E_RNA) where: Base-Base interactions energy: -150.872 where: short stacking energy: -86.077 Base-Backbone interact. energy: -0.540 local terms energy: -108.475819 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -15.112 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: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -247.447814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.447814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.447814 (E_RNA) where: Base-Base interactions energy: -137.573 where: short stacking energy: -80.886 Base-Backbone interact. energy: -0.335 local terms energy: -109.539912 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -16.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -161.257514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.257514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.257514 (E_RNA) where: Base-Base interactions energy: -64.758 where: short stacking energy: -56.812 Base-Backbone interact. energy: 1.548 local terms energy: -98.047950 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -6.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -149.241740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.241740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.241740 (E_RNA) where: Base-Base interactions energy: -55.810 where: short stacking energy: -40.222 Base-Backbone interact. energy: -0.598 local terms energy: -92.833726 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -5.343 tors. eta vs tors. theta energy: -5.999 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: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -559.543482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.543482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.543482 (E_RNA) where: Base-Base interactions energy: -390.793 where: short stacking energy: -165.193 Base-Backbone interact. energy: -0.227 local terms energy: -168.523251 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -35.790 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -506.141410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.141410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.141410 (E_RNA) where: Base-Base interactions energy: -348.025 where: short stacking energy: -155.704 Base-Backbone interact. energy: -0.186 local terms energy: -157.930852 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -481.859204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.859204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.859204 (E_RNA) where: Base-Base interactions energy: -335.053 where: short stacking energy: -141.040 Base-Backbone interact. energy: -0.860 local terms energy: -145.946124 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -33.417 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: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -454.838873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.838873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.838873 (E_RNA) where: Base-Base interactions energy: -312.354 where: short stacking energy: -151.863 Base-Backbone interact. energy: 2.305 local terms energy: -144.789656 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -22.861 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: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -434.123463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.123463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.123463 (E_RNA) where: Base-Base interactions energy: -294.671 where: short stacking energy: -138.214 Base-Backbone interact. energy: -0.441 local terms energy: -139.011840 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -365.102737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.102737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.102737 (E_RNA) where: Base-Base interactions energy: -247.525 where: short stacking energy: -113.856 Base-Backbone interact. energy: -0.505 local terms energy: -117.073164 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -27.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -261.041650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.041650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.041650 (E_RNA) where: Base-Base interactions energy: -156.012 where: short stacking energy: -76.351 Base-Backbone interact. energy: 0.822 local terms energy: -105.851400 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -10.056 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: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -268.298044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.298044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.298044 (E_RNA) where: Base-Base interactions energy: -166.143 where: short stacking energy: -69.310 Base-Backbone interact. energy: -1.168 local terms energy: -100.987210 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -7.886 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: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -168.145978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.145978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.145978 (E_RNA) where: Base-Base interactions energy: -59.841 where: short stacking energy: -54.069 Base-Backbone interact. energy: -0.440 local terms energy: -107.864202 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -7.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -161.062167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.062167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.062167 (E_RNA) where: Base-Base interactions energy: -55.370 where: short stacking energy: -53.131 Base-Backbone interact. energy: -0.129 local terms energy: -105.563486 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -5.260 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: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -555.525505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.525505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.525505 (E_RNA) where: Base-Base interactions energy: -381.017 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.691 local terms energy: -173.817658 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -486.941524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.941524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.941524 (E_RNA) where: Base-Base interactions energy: -348.193 where: short stacking energy: -148.909 Base-Backbone interact. energy: 0.807 local terms energy: -139.555496 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -503.834540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.834540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.834540 (E_RNA) where: Base-Base interactions energy: -347.027 where: short stacking energy: -140.030 Base-Backbone interact. energy: -0.037 local terms energy: -156.770481 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -43.333 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: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -442.474300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.474300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.474300 (E_RNA) where: Base-Base interactions energy: -305.034 where: short stacking energy: -132.991 Base-Backbone interact. energy: -1.983 local terms energy: -135.456705 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -32.203 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: 159 Temperature: 1.100000 Total energy: -443.939174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.939174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.939174 (E_RNA) where: Base-Base interactions energy: -300.838 where: short stacking energy: -137.830 Base-Backbone interact. energy: 0.117 local terms energy: -143.217791 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -344.842496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.842496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.842496 (E_RNA) where: Base-Base interactions energy: -217.135 where: short stacking energy: -108.380 Base-Backbone interact. energy: -0.364 local terms energy: -127.344094 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -17.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -271.992026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.992026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.992026 (E_RNA) where: Base-Base interactions energy: -166.470 where: short stacking energy: -82.556 Base-Backbone interact. energy: -0.657 local terms energy: -104.865415 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -6.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -251.885749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.885749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.885749 (E_RNA) where: Base-Base interactions energy: -139.641 where: short stacking energy: -67.879 Base-Backbone interact. energy: -0.622 local terms energy: -111.622950 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -12.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -174.854583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.854583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.854583 (E_RNA) where: Base-Base interactions energy: -102.390 where: short stacking energy: -67.917 Base-Backbone interact. energy: 1.072 local terms energy: -73.536675 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -12.640 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: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -190.616708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.616708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.616708 (E_RNA) where: Base-Base interactions energy: -109.350 where: short stacking energy: -55.422 Base-Backbone interact. energy: -0.536 local terms energy: -80.730377 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -6.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -554.148715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.148715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.148715 (E_RNA) where: Base-Base interactions energy: -384.263 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.105 local terms energy: -169.780337 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -47.354 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: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -487.894766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.894766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.894766 (E_RNA) where: Base-Base interactions energy: -338.316 where: short stacking energy: -151.141 Base-Backbone interact. energy: -0.645 local terms energy: -148.934130 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -33.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -503.964943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.964943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.964943 (E_RNA) where: Base-Base interactions energy: -352.958 where: short stacking energy: -145.648 Base-Backbone interact. energy: -0.207 local terms energy: -150.799786 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -20.027 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: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -451.604992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.604992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.604992 (E_RNA) where: Base-Base interactions energy: -312.809 where: short stacking energy: -154.785 Base-Backbone interact. energy: -1.251 local terms energy: -137.545642 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -15.013 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: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -429.627723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.627723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.627723 (E_RNA) where: Base-Base interactions energy: -293.972 where: short stacking energy: -136.297 Base-Backbone interact. energy: -0.049 local terms energy: -135.606707 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -355.442396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.442396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.442396 (E_RNA) where: Base-Base interactions energy: -233.298 where: short stacking energy: -98.511 Base-Backbone interact. energy: -0.213 local terms energy: -121.931076 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -14.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -269.081487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.081487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.081487 (E_RNA) where: Base-Base interactions energy: -159.878 where: short stacking energy: -79.452 Base-Backbone interact. energy: -0.420 local terms energy: -108.783673 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -7.915 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: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -243.596507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.596507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.596507 (E_RNA) where: Base-Base interactions energy: -153.809 where: short stacking energy: -79.272 Base-Backbone interact. energy: 0.214 local terms energy: -90.001665 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -14.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -157.333692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.333692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.333692 (E_RNA) where: Base-Base interactions energy: -66.822 where: short stacking energy: -42.365 Base-Backbone interact. energy: -0.571 local terms energy: -89.940955 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -3.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -168.677117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.677117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.677117 (E_RNA) where: Base-Base interactions energy: -86.294 where: short stacking energy: -54.677 Base-Backbone interact. energy: 2.556 local terms energy: -84.938885 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -1.172 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: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -536.591917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.591917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.591917 (E_RNA) where: Base-Base interactions energy: -375.512 where: short stacking energy: -156.428 Base-Backbone interact. energy: -0.123 local terms energy: -160.956733 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -46.538 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: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -512.615562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.615562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.615562 (E_RNA) where: Base-Base interactions energy: -354.273 where: short stacking energy: -153.772 Base-Backbone interact. energy: -0.419 local terms energy: -157.923644 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -489.578466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.578466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.578466 (E_RNA) where: Base-Base interactions energy: -352.599 where: short stacking energy: -141.044 Base-Backbone interact. energy: 0.997 local terms energy: -137.976312 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -456.218169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.218169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.218169 (E_RNA) where: Base-Base interactions energy: -313.390 where: short stacking energy: -134.759 Base-Backbone interact. energy: 0.471 local terms energy: -143.299404 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -33.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -422.148886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.148886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.148886 (E_RNA) where: Base-Base interactions energy: -284.727 where: short stacking energy: -106.398 Base-Backbone interact. energy: -1.124 local terms energy: -136.297979 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -27.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -389.349268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.349268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.349268 (E_RNA) where: Base-Base interactions energy: -262.036 where: short stacking energy: -124.833 Base-Backbone interact. energy: 0.049 local terms energy: -127.361991 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -327.928314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.928314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.928314 (E_RNA) where: Base-Base interactions energy: -210.628 where: short stacking energy: -102.767 Base-Backbone interact. energy: 0.503 local terms energy: -117.803154 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -21.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -244.224753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.224753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.224753 (E_RNA) where: Base-Base interactions energy: -134.644 where: short stacking energy: -78.577 Base-Backbone interact. energy: -0.180 local terms energy: -109.401185 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -14.767 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: 161 Temperature: 1.300000 Total energy: -162.865496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.865496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.865496 (E_RNA) where: Base-Base interactions energy: -78.005 where: short stacking energy: -58.974 Base-Backbone interact. energy: -0.763 local terms energy: -84.097678 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: 2.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -142.377020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.377020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.377020 (E_RNA) where: Base-Base interactions energy: -58.271 where: short stacking energy: -32.170 Base-Backbone interact. energy: -1.623 local terms energy: -82.482695 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: 5.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -541.220526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.220526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.220526 (E_RNA) where: Base-Base interactions energy: -392.404 where: short stacking energy: -161.367 Base-Backbone interact. energy: 0.731 local terms energy: -149.547279 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -508.265001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.265001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.265001 (E_RNA) where: Base-Base interactions energy: -349.102 where: short stacking energy: -161.026 Base-Backbone interact. energy: -0.059 local terms energy: -159.104199 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -494.765458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.765458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.765458 (E_RNA) where: Base-Base interactions energy: -345.377 where: short stacking energy: -145.669 Base-Backbone interact. energy: -0.799 local terms energy: -148.589359 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -462.607848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.607848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.607848 (E_RNA) where: Base-Base interactions energy: -314.417 where: short stacking energy: -129.644 Base-Backbone interact. energy: -0.955 local terms energy: -147.236058 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -405.631231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.631231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.631231 (E_RNA) where: Base-Base interactions energy: -280.403 where: short stacking energy: -114.042 Base-Backbone interact. energy: -0.238 local terms energy: -124.990753 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -386.131298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.131298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.131298 (E_RNA) where: Base-Base interactions energy: -269.139 where: short stacking energy: -111.626 Base-Backbone interact. energy: -0.838 local terms energy: -116.153820 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -301.738532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.738532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.738532 (E_RNA) where: Base-Base interactions energy: -181.563 where: short stacking energy: -97.026 Base-Backbone interact. energy: 0.130 local terms energy: -120.306298 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -231.194286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.194286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.194286 (E_RNA) where: Base-Base interactions energy: -136.876 where: short stacking energy: -85.173 Base-Backbone interact. energy: -0.076 local terms energy: -94.241491 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -16.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -176.246958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.246958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.246958 (E_RNA) where: Base-Base interactions energy: -72.864 where: short stacking energy: -57.322 Base-Backbone interact. energy: -1.246 local terms energy: -102.137053 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -4.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -143.363919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.363919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.363919 (E_RNA) where: Base-Base interactions energy: -65.348 where: short stacking energy: -31.332 Base-Backbone interact. energy: -0.496 local terms energy: -77.519161 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: 3.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -547.011452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.011452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.011452 (E_RNA) where: Base-Base interactions energy: -378.686 where: short stacking energy: -158.269 Base-Backbone interact. energy: -0.868 local terms energy: -167.457200 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -510.849121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.849121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.849121 (E_RNA) where: Base-Base interactions energy: -361.996 where: short stacking energy: -156.828 Base-Backbone interact. energy: -1.759 local terms energy: -147.093690 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -476.956921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.956921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.956921 (E_RNA) where: Base-Base interactions energy: -331.828 where: short stacking energy: -137.603 Base-Backbone interact. energy: -2.289 local terms energy: -142.840071 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -430.632301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.632301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.632301 (E_RNA) where: Base-Base interactions energy: -302.031 where: short stacking energy: -127.260 Base-Backbone interact. energy: -0.431 local terms energy: -128.170613 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -35.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -414.889373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.889373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.889373 (E_RNA) where: Base-Base interactions energy: -295.297 where: short stacking energy: -122.418 Base-Backbone interact. energy: -0.711 local terms energy: -118.881223 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -24.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -394.059937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.059937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.059937 (E_RNA) where: Base-Base interactions energy: -267.740 where: short stacking energy: -120.417 Base-Backbone interact. energy: -0.198 local terms energy: -126.122301 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -25.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -268.696546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.696546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.696546 (E_RNA) where: Base-Base interactions energy: -160.135 where: short stacking energy: -71.522 Base-Backbone interact. energy: -0.563 local terms energy: -107.997775 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -12.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -264.600373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.600373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.600373 (E_RNA) where: Base-Base interactions energy: -167.014 where: short stacking energy: -104.095 Base-Backbone interact. energy: -0.103 local terms energy: -97.483131 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -17.637 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: 163 Temperature: 1.300000 Total energy: -194.719049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.719049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.719049 (E_RNA) where: Base-Base interactions energy: -88.065 where: short stacking energy: -66.193 Base-Backbone interact. energy: -0.892 local terms energy: -105.762028 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -5.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -136.997159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.997159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.997159 (E_RNA) where: Base-Base interactions energy: -40.812 where: short stacking energy: -38.848 Base-Backbone interact. energy: -0.368 local terms energy: -95.817644 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -0.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -544.092899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.092899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.092899 (E_RNA) where: Base-Base interactions energy: -382.691 where: short stacking energy: -159.454 Base-Backbone interact. energy: -0.670 local terms energy: -160.731681 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -47.143 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: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -510.208609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.208609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.208609 (E_RNA) where: Base-Base interactions energy: -355.054 where: short stacking energy: -148.806 Base-Backbone interact. energy: -1.148 local terms energy: -154.006580 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -45.236 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: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -474.123696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.123696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.123696 (E_RNA) where: Base-Base interactions energy: -337.596 where: short stacking energy: -144.934 Base-Backbone interact. energy: -0.541 local terms energy: -135.986126 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -456.059423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.059423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.059423 (E_RNA) where: Base-Base interactions energy: -321.295 where: short stacking energy: -140.390 Base-Backbone interact. energy: -0.812 local terms energy: -133.952452 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -40.907 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: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -392.789648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.789648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.789648 (E_RNA) where: Base-Base interactions energy: -258.883 where: short stacking energy: -111.636 Base-Backbone interact. energy: -0.277 local terms energy: -133.629328 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -29.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -382.979028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.979028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.979028 (E_RNA) where: Base-Base interactions energy: -266.665 where: short stacking energy: -113.597 Base-Backbone interact. energy: 0.713 local terms energy: -117.027134 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -22.101 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: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -301.953491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.953491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.953491 (E_RNA) where: Base-Base interactions energy: -183.203 where: short stacking energy: -96.194 Base-Backbone interact. energy: -1.456 local terms energy: -117.293772 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -24.329 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: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -266.315271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.315271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.315271 (E_RNA) where: Base-Base interactions energy: -158.433 where: short stacking energy: -78.846 Base-Backbone interact. energy: -0.287 local terms energy: -107.595240 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -158.457758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.457758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.457758 (E_RNA) where: Base-Base interactions energy: -57.662 where: short stacking energy: -30.161 Base-Backbone interact. energy: -1.710 local terms energy: -99.086008 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: 0.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -168.579713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.579713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.579713 (E_RNA) where: Base-Base interactions energy: -68.909 where: short stacking energy: -48.411 Base-Backbone interact. energy: -0.666 local terms energy: -99.004697 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -13.848 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: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -556.993766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.993766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.993766 (E_RNA) where: Base-Base interactions energy: -393.320 where: short stacking energy: -168.896 Base-Backbone interact. energy: -0.189 local terms energy: -163.484968 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -509.590037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.590037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.590037 (E_RNA) where: Base-Base interactions energy: -349.634 where: short stacking energy: -160.576 Base-Backbone interact. energy: 1.099 local terms energy: -161.055227 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -18.117 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: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -483.065561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.065561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.065561 (E_RNA) where: Base-Base interactions energy: -328.462 where: short stacking energy: -145.083 Base-Backbone interact. energy: -0.203 local terms energy: -154.400375 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -468.863901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.863901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.863901 (E_RNA) where: Base-Base interactions energy: -319.710 where: short stacking energy: -149.267 Base-Backbone interact. energy: -1.300 local terms energy: -147.854346 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -408.831471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.831471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.831471 (E_RNA) where: Base-Base interactions energy: -261.939 where: short stacking energy: -113.311 Base-Backbone interact. energy: -0.648 local terms energy: -146.244266 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -30.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -401.849145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.849145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.849145 (E_RNA) where: Base-Base interactions energy: -280.848 where: short stacking energy: -107.388 Base-Backbone interact. energy: 0.230 local terms energy: -121.231006 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -21.405 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: 165 Temperature: 1.200000 Total energy: -275.413390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.413390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.413390 (E_RNA) where: Base-Base interactions energy: -160.046 where: short stacking energy: -77.185 Base-Backbone interact. energy: 0.702 local terms energy: -116.069063 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -11.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -300.038072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.038072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.038072 (E_RNA) where: Base-Base interactions energy: -184.227 where: short stacking energy: -98.850 Base-Backbone interact. energy: -1.199 local terms energy: -114.611913 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -18.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -164.762457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.762457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.762457 (E_RNA) where: Base-Base interactions energy: -66.310 where: short stacking energy: -61.196 Base-Backbone interact. energy: -0.410 local terms energy: -98.042517 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -6.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -146.896855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.896855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.896855 (E_RNA) where: Base-Base interactions energy: -61.485 where: short stacking energy: -58.492 Base-Backbone interact. energy: 0.225 local terms energy: -85.636900 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -0.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -547.470971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.470971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.470971 (E_RNA) where: Base-Base interactions energy: -388.403 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.322 local terms energy: -158.745157 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -512.109588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.109588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.109588 (E_RNA) where: Base-Base interactions energy: -361.579 where: short stacking energy: -155.604 Base-Backbone interact. energy: -0.545 local terms energy: -149.985884 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -43.076 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: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -473.601808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.601808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.601808 (E_RNA) where: Base-Base interactions energy: -323.938 where: short stacking energy: -137.308 Base-Backbone interact. energy: -1.472 local terms energy: -148.191584 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -478.917049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.917049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.917049 (E_RNA) where: Base-Base interactions energy: -318.872 where: short stacking energy: -155.835 Base-Backbone interact. energy: -0.112 local terms energy: -159.933858 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -398.546398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.546398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.546398 (E_RNA) where: Base-Base interactions energy: -263.092 where: short stacking energy: -103.802 Base-Backbone interact. energy: 1.100 local terms energy: -136.554273 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -22.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -397.667599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.667599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.667599 (E_RNA) where: Base-Base interactions energy: -277.808 where: short stacking energy: -132.898 Base-Backbone interact. energy: -0.188 local terms energy: -119.672161 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -26.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -291.412169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.412169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.412169 (E_RNA) where: Base-Base interactions energy: -175.851 where: short stacking energy: -88.451 Base-Backbone interact. energy: -0.788 local terms energy: -114.772654 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -19.715 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: 166 Temperature: 1.250000 Total energy: -287.183717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.183717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.183717 (E_RNA) where: Base-Base interactions energy: -172.444 where: short stacking energy: -93.666 Base-Backbone interact. energy: 2.526 local terms energy: -117.264973 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -19.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -142.112491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.112491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.112491 (E_RNA) where: Base-Base interactions energy: -54.788 where: short stacking energy: -50.358 Base-Backbone interact. energy: -0.538 local terms energy: -86.786700 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -3.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -181.170296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.170296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.170296 (E_RNA) where: Base-Base interactions energy: -86.535 where: short stacking energy: -42.793 Base-Backbone interact. energy: 4.151 local terms energy: -98.786210 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -0.850 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: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -543.272998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.272998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.272998 (E_RNA) where: Base-Base interactions energy: -379.829 where: short stacking energy: -149.238 Base-Backbone interact. energy: -0.369 local terms energy: -163.075789 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -501.781116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.781116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.781116 (E_RNA) where: Base-Base interactions energy: -335.114 where: short stacking energy: -147.276 Base-Backbone interact. energy: -0.512 local terms energy: -166.155843 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -462.833623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.833623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.833623 (E_RNA) where: Base-Base interactions energy: -315.326 where: short stacking energy: -143.952 Base-Backbone interact. energy: 0.665 local terms energy: -148.172387 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -470.780326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.780326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.780326 (E_RNA) where: Base-Base interactions energy: -323.452 where: short stacking energy: -158.818 Base-Backbone interact. energy: -0.181 local terms energy: -147.147064 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -45.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -421.658077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.658077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.658077 (E_RNA) where: Base-Base interactions energy: -295.579 where: short stacking energy: -116.580 Base-Backbone interact. energy: -1.352 local terms energy: -124.727662 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -23.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -386.575505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.575505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.575505 (E_RNA) where: Base-Base interactions energy: -246.231 where: short stacking energy: -118.202 Base-Backbone interact. energy: 0.638 local terms energy: -140.981882 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -309.538715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.538715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.538715 (E_RNA) where: Base-Base interactions energy: -195.484 where: short stacking energy: -106.176 Base-Backbone interact. energy: -0.271 local terms energy: -113.784057 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -14.012 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: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -275.491372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.491372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.491372 (E_RNA) where: Base-Base interactions energy: -168.435 where: short stacking energy: -82.698 Base-Backbone interact. energy: -0.850 local terms energy: -106.205886 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -14.272 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: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -149.550025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.550025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.550025 (E_RNA) where: Base-Base interactions energy: -61.685 where: short stacking energy: -61.414 Base-Backbone interact. energy: -0.111 local terms energy: -87.753846 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -3.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -155.472518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.472518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.472518 (E_RNA) where: Base-Base interactions energy: -58.970 where: short stacking energy: -47.407 Base-Backbone interact. energy: -1.050 local terms energy: -95.451768 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: 6.234 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: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -545.497877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.497877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.497877 (E_RNA) where: Base-Base interactions energy: -383.772 where: short stacking energy: -153.476 Base-Backbone interact. energy: -0.537 local terms energy: -161.189400 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -514.746958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.746958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.746958 (E_RNA) where: Base-Base interactions energy: -347.682 where: short stacking energy: -153.794 Base-Backbone interact. energy: -0.402 local terms energy: -166.662772 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -476.168033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.168033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.168033 (E_RNA) where: Base-Base interactions energy: -326.565 where: short stacking energy: -141.055 Base-Backbone interact. energy: 2.248 local terms energy: -151.851104 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -466.621903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.621903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.621903 (E_RNA) where: Base-Base interactions energy: -319.130 where: short stacking energy: -142.941 Base-Backbone interact. energy: -0.473 local terms energy: -147.018093 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -395.261767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.261767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.261767 (E_RNA) where: Base-Base interactions energy: -267.231 where: short stacking energy: -120.364 Base-Backbone interact. energy: -1.344 local terms energy: -126.685880 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -23.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -392.541461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.541461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.541461 (E_RNA) where: Base-Base interactions energy: -257.602 where: short stacking energy: -112.745 Base-Backbone interact. energy: -0.220 local terms energy: -134.719560 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -26.133 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: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -296.460970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.460970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.460970 (E_RNA) where: Base-Base interactions energy: -181.516 where: short stacking energy: -93.427 Base-Backbone interact. energy: -1.287 local terms energy: -113.658471 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -16.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -312.990975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.990975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.990975 (E_RNA) where: Base-Base interactions energy: -190.101 where: short stacking energy: -94.239 Base-Backbone interact. energy: -0.898 local terms energy: -121.991579 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -18.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -166.133518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.133518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.133518 (E_RNA) where: Base-Base interactions energy: -57.675 where: short stacking energy: -54.681 Base-Backbone interact. energy: -0.188 local terms energy: -108.270674 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -9.787 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: 168 Temperature: 1.350000 Total energy: -144.095833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.095833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.095833 (E_RNA) where: Base-Base interactions energy: -66.407 where: short stacking energy: -37.939 Base-Backbone interact. energy: -1.835 local terms energy: -75.854757 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: 9.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -543.926020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.926020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.926020 (E_RNA) where: Base-Base interactions energy: -374.549 where: short stacking energy: -155.983 Base-Backbone interact. energy: -0.242 local terms energy: -169.134577 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -507.501769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.501769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.501769 (E_RNA) where: Base-Base interactions energy: -345.797 where: short stacking energy: -147.435 Base-Backbone interact. energy: -0.830 local terms energy: -160.874541 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -21.506 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: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -470.366970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.366970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.366970 (E_RNA) where: Base-Base interactions energy: -317.652 where: short stacking energy: -130.378 Base-Backbone interact. energy: -0.391 local terms energy: -152.324276 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -462.222239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.222239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.222239 (E_RNA) where: Base-Base interactions energy: -317.856 where: short stacking energy: -143.352 Base-Backbone interact. energy: -0.602 local terms energy: -143.763828 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -413.114821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.114821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.114821 (E_RNA) where: Base-Base interactions energy: -275.731 where: short stacking energy: -131.390 Base-Backbone interact. energy: -0.787 local terms energy: -136.596758 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -398.024123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.024123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.024123 (E_RNA) where: Base-Base interactions energy: -268.236 where: short stacking energy: -124.561 Base-Backbone interact. energy: -0.191 local terms energy: -129.597768 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -24.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -285.616490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.616490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.616490 (E_RNA) where: Base-Base interactions energy: -185.824 where: short stacking energy: -85.834 Base-Backbone interact. energy: -0.568 local terms energy: -99.224384 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -12.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -317.742069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.742069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.742069 (E_RNA) where: Base-Base interactions energy: -217.005 where: short stacking energy: -114.006 Base-Backbone interact. energy: 5.911 local terms energy: -106.648050 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -16.340 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: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -159.916369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.916369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.916369 (E_RNA) where: Base-Base interactions energy: -86.336 where: short stacking energy: -58.922 Base-Backbone interact. energy: -0.388 local terms energy: -73.192299 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -12.992 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -0.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -153.754652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.754652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.754652 (E_RNA) where: Base-Base interactions energy: -59.639 where: short stacking energy: -50.665 Base-Backbone interact. energy: -0.511 local terms energy: -93.604852 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -2.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -546.548432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.548432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.548432 (E_RNA) where: Base-Base interactions energy: -386.494 where: short stacking energy: -163.254 Base-Backbone interact. energy: -0.453 local terms energy: -159.600665 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -44.460 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: 170 Temperature: 0.950000 Total energy: -506.705634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.705634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.705634 (E_RNA) where: Base-Base interactions energy: -346.739 where: short stacking energy: -145.430 Base-Backbone interact. energy: -0.405 local terms energy: -159.561761 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -469.070996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.070996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.070996 (E_RNA) where: Base-Base interactions energy: -330.937 where: short stacking energy: -128.828 Base-Backbone interact. energy: 0.909 local terms energy: -139.042987 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -31.814 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: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -454.469734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.469734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.469734 (E_RNA) where: Base-Base interactions energy: -316.661 where: short stacking energy: -140.568 Base-Backbone interact. energy: -0.917 local terms energy: -136.891563 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -408.526027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.526027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.526027 (E_RNA) where: Base-Base interactions energy: -273.037 where: short stacking energy: -115.203 Base-Backbone interact. energy: -0.352 local terms energy: -135.136969 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -29.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -410.428753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.428753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.428753 (E_RNA) where: Base-Base interactions energy: -272.641 where: short stacking energy: -124.066 Base-Backbone interact. energy: -0.247 local terms energy: -137.541142 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -20.960 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: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -305.873839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.873839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.873839 (E_RNA) where: Base-Base interactions energy: -189.415 where: short stacking energy: -91.079 Base-Backbone interact. energy: -0.247 local terms energy: -116.211723 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -18.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -293.335392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.335392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.335392 (E_RNA) where: Base-Base interactions energy: -173.697 where: short stacking energy: -99.279 Base-Backbone interact. energy: 0.009 local terms energy: -119.646445 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -159.786353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.786353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.786353 (E_RNA) where: Base-Base interactions energy: -66.431 where: short stacking energy: -62.636 Base-Backbone interact. energy: -0.156 local terms energy: -93.199162 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -9.088 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: 170 Temperature: 1.350000 Total energy: -148.324169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.324169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.324169 (E_RNA) where: Base-Base interactions energy: -55.126 where: short stacking energy: -52.101 Base-Backbone interact. energy: -0.551 local terms energy: -92.647272 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: 1.832 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: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -544.043654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.043654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.043654 (E_RNA) where: Base-Base interactions energy: -387.119 where: short stacking energy: -160.662 Base-Backbone interact. energy: -0.149 local terms energy: -156.774869 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -42.823 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: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -512.660887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.660887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.660887 (E_RNA) where: Base-Base interactions energy: -357.588 where: short stacking energy: -154.621 Base-Backbone interact. energy: -0.641 local terms energy: -154.431941 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -44.828 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: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -461.158397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.158397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.158397 (E_RNA) where: Base-Base interactions energy: -320.025 where: short stacking energy: -142.298 Base-Backbone interact. energy: -0.247 local terms energy: -140.885973 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -460.836170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.836170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.836170 (E_RNA) where: Base-Base interactions energy: -314.381 where: short stacking energy: -147.460 Base-Backbone interact. energy: -0.701 local terms energy: -145.754465 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -43.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -430.992099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.992099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.992099 (E_RNA) where: Base-Base interactions energy: -287.896 where: short stacking energy: -134.927 Base-Backbone interact. energy: 2.068 local terms energy: -145.164213 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -390.629458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.629458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.629458 (E_RNA) where: Base-Base interactions energy: -268.972 where: short stacking energy: -104.893 Base-Backbone interact. energy: -1.022 local terms energy: -120.635332 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -25.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -298.665993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.665993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.665993 (E_RNA) where: Base-Base interactions energy: -173.840 where: short stacking energy: -84.688 Base-Backbone interact. energy: -0.761 local terms energy: -124.065835 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -19.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -258.306269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.306269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.306269 (E_RNA) where: Base-Base interactions energy: -151.407 where: short stacking energy: -86.600 Base-Backbone interact. energy: 0.015 local terms energy: -106.914137 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -14.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -152.008646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.008646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.008646 (E_RNA) where: Base-Base interactions energy: -68.901 where: short stacking energy: -59.978 Base-Backbone interact. energy: -0.445 local terms energy: -82.661855 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -1.338 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: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -148.891046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.891046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.891046 (E_RNA) where: Base-Base interactions energy: -68.457 where: short stacking energy: -60.503 Base-Backbone interact. energy: -0.723 local terms energy: -79.710695 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -15.624 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: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -543.710324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.710324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.710324 (E_RNA) where: Base-Base interactions energy: -384.552 where: short stacking energy: -152.408 Base-Backbone interact. energy: -1.111 local terms energy: -158.046832 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -496.404878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.404878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.404878 (E_RNA) where: Base-Base interactions energy: -348.997 where: short stacking energy: -137.126 Base-Backbone interact. energy: -1.454 local terms energy: -145.954085 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -33.833 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: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -484.318675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.318675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.318675 (E_RNA) where: Base-Base interactions energy: -327.939 where: short stacking energy: -149.003 Base-Backbone interact. energy: -0.015 local terms energy: -156.364564 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -459.782110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.782110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.782110 (E_RNA) where: Base-Base interactions energy: -321.307 where: short stacking energy: -141.637 Base-Backbone interact. energy: -1.581 local terms energy: -136.894295 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -36.740 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: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -397.442826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.442826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.442826 (E_RNA) where: Base-Base interactions energy: -278.541 where: short stacking energy: -114.547 Base-Backbone interact. energy: -0.881 local terms energy: -118.020728 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -19.756 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: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -406.613054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.613054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.613054 (E_RNA) where: Base-Base interactions energy: -280.398 where: short stacking energy: -136.837 Base-Backbone interact. energy: -0.230 local terms energy: -125.984526 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -30.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -288.730885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.730885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.730885 (E_RNA) where: Base-Base interactions energy: -186.453 where: short stacking energy: -78.059 Base-Backbone interact. energy: -0.250 local terms energy: -102.028203 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -8.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -289.294401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.294401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.294401 (E_RNA) where: Base-Base interactions energy: -177.148 where: short stacking energy: -76.403 Base-Backbone interact. energy: -0.481 local terms energy: -111.666144 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -16.357 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: 172 Temperature: 1.300000 Total energy: -157.906561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.906561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.906561 (E_RNA) where: Base-Base interactions energy: -57.326 where: short stacking energy: -47.057 Base-Backbone interact. energy: -1.160 local terms energy: -99.421131 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -7.332 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: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -140.732247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.732247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.732247 (E_RNA) where: Base-Base interactions energy: -54.885 where: short stacking energy: -47.619 Base-Backbone interact. energy: -0.875 local terms energy: -84.971948 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -14.857 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: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -540.980099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.980099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.980099 (E_RNA) where: Base-Base interactions energy: -379.658 where: short stacking energy: -147.443 Base-Backbone interact. energy: -0.034 local terms energy: -161.287997 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -505.869725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.869725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.869725 (E_RNA) where: Base-Base interactions energy: -344.680 where: short stacking energy: -160.196 Base-Backbone interact. energy: -0.197 local terms energy: -160.992052 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -43.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -477.871459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.871459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.871459 (E_RNA) where: Base-Base interactions energy: -321.207 where: short stacking energy: -143.080 Base-Backbone interact. energy: -1.221 local terms energy: -155.443476 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -41.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -459.109145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.109145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.109145 (E_RNA) where: Base-Base interactions energy: -324.810 where: short stacking energy: -153.520 Base-Backbone interact. energy: -1.518 local terms energy: -132.780695 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -32.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -440.407993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.407993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.407993 (E_RNA) where: Base-Base interactions energy: -316.761 where: short stacking energy: -120.484 Base-Backbone interact. energy: 0.923 local terms energy: -124.570057 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -17.042 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: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -404.345430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.345430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.345430 (E_RNA) where: Base-Base interactions energy: -287.324 where: short stacking energy: -126.766 Base-Backbone interact. energy: 1.037 local terms energy: -118.059081 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -32.445 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: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -321.297991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.297991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.297991 (E_RNA) where: Base-Base interactions energy: -206.503 where: short stacking energy: -74.549 Base-Backbone interact. energy: -0.358 local terms energy: -114.437406 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -15.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -269.993015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.993015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.993015 (E_RNA) where: Base-Base interactions energy: -163.040 where: short stacking energy: -82.589 Base-Backbone interact. energy: -0.285 local terms energy: -106.668454 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -14.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -159.935195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.935195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.935195 (E_RNA) where: Base-Base interactions energy: -76.894 where: short stacking energy: -61.521 Base-Backbone interact. energy: -0.782 local terms energy: -82.259391 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -4.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -171.289017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.289017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.289017 (E_RNA) where: Base-Base interactions energy: -91.202 where: short stacking energy: -40.314 Base-Backbone interact. energy: -0.327 local terms energy: -79.759749 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: 4.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -545.231178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.231178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.231178 (E_RNA) where: Base-Base interactions energy: -379.446 where: short stacking energy: -155.231 Base-Backbone interact. energy: -1.001 local terms energy: -164.784174 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -44.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -505.974968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.974968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.974968 (E_RNA) where: Base-Base interactions energy: -353.899 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.166 local terms energy: -151.909394 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -41.018 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: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -485.984566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.984566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.984566 (E_RNA) where: Base-Base interactions energy: -320.506 where: short stacking energy: -141.909 Base-Backbone interact. energy: -1.292 local terms energy: -164.186526 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -456.091294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.091294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.091294 (E_RNA) where: Base-Base interactions energy: -315.177 where: short stacking energy: -145.609 Base-Backbone interact. energy: -0.177 local terms energy: -140.737036 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -34.448 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: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -429.734655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.734655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.734655 (E_RNA) where: Base-Base interactions energy: -289.681 where: short stacking energy: -132.067 Base-Backbone interact. energy: -0.547 local terms energy: -139.506511 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -32.901 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: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -419.942799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.942799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.942799 (E_RNA) where: Base-Base interactions energy: -300.270 where: short stacking energy: -124.873 Base-Backbone interact. energy: 0.745 local terms energy: -120.418073 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -317.850422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.850422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.850422 (E_RNA) where: Base-Base interactions energy: -205.267 where: short stacking energy: -79.765 Base-Backbone interact. energy: -0.948 local terms energy: -111.635249 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -18.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -219.122633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.122633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.122633 (E_RNA) where: Base-Base interactions energy: -125.079 where: short stacking energy: -76.107 Base-Backbone interact. energy: 0.305 local terms energy: -94.348608 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -8.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -191.128363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.128363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.128363 (E_RNA) where: Base-Base interactions energy: -90.328 where: short stacking energy: -50.068 Base-Backbone interact. energy: -0.471 local terms energy: -100.328975 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: 1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -148.708446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.708446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.708446 (E_RNA) where: Base-Base interactions energy: -72.381 where: short stacking energy: -49.728 Base-Backbone interact. energy: -0.673 local terms energy: -75.654762 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: 0.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -546.736174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.736174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.736174 (E_RNA) where: Base-Base interactions energy: -378.792 where: short stacking energy: -157.991 Base-Backbone interact. energy: -0.687 local terms energy: -167.257216 where: bonds (distance) C4'-P energy: -34.225 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -514.910794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.910794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.910794 (E_RNA) where: Base-Base interactions energy: -356.571 where: short stacking energy: -152.147 Base-Backbone interact. energy: -0.587 local terms energy: -157.752761 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -485.830169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.830169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.830169 (E_RNA) where: Base-Base interactions energy: -332.701 where: short stacking energy: -151.758 Base-Backbone interact. energy: -0.669 local terms energy: -152.460216 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -44.325 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: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -443.358280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.358280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.358280 (E_RNA) where: Base-Base interactions energy: -296.530 where: short stacking energy: -134.274 Base-Backbone interact. energy: -1.363 local terms energy: -145.464889 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -34.956 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: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -458.872522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.872522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.872522 (E_RNA) where: Base-Base interactions energy: -320.738 where: short stacking energy: -130.851 Base-Backbone interact. energy: 0.031 local terms energy: -138.165373 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -32.214 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: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -417.141958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.141958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.141958 (E_RNA) where: Base-Base interactions energy: -285.019 where: short stacking energy: -116.492 Base-Backbone interact. energy: -1.072 local terms energy: -131.050257 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -25.329 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: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -279.280642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.280642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.280642 (E_RNA) where: Base-Base interactions energy: -180.309 where: short stacking energy: -74.763 Base-Backbone interact. energy: -0.307 local terms energy: -98.664944 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -13.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -236.774503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.774503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.774503 (E_RNA) where: Base-Base interactions energy: -123.211 where: short stacking energy: -63.273 Base-Backbone interact. energy: -1.418 local terms energy: -112.145384 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -9.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -231.536604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.536604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.536604 (E_RNA) where: Base-Base interactions energy: -129.965 where: short stacking energy: -85.194 Base-Backbone interact. energy: 0.278 local terms energy: -101.849905 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -2.954 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: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -155.402149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.402149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.402149 (E_RNA) where: Base-Base interactions energy: -66.524 where: short stacking energy: -43.427 Base-Backbone interact. energy: 0.898 local terms energy: -89.776576 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -1.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -542.987446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.987446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.987446 (E_RNA) where: Base-Base interactions energy: -372.110 where: short stacking energy: -157.348 Base-Backbone interact. energy: -0.141 local terms energy: -170.736712 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -512.783260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.783260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.783260 (E_RNA) where: Base-Base interactions energy: -361.695 where: short stacking energy: -160.609 Base-Backbone interact. energy: -0.063 local terms energy: -151.024506 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -456.878926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.878926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.878926 (E_RNA) where: Base-Base interactions energy: -308.603 where: short stacking energy: -135.852 Base-Backbone interact. energy: -0.867 local terms energy: -147.409458 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -33.146 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -487.057938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.057938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.057938 (E_RNA) where: Base-Base interactions energy: -330.127 where: short stacking energy: -154.201 Base-Backbone interact. energy: -2.180 local terms energy: -154.750774 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -433.676469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.676469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.676469 (E_RNA) where: Base-Base interactions energy: -306.932 where: short stacking energy: -128.630 Base-Backbone interact. energy: -1.186 local terms energy: -125.558108 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -29.541 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: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -436.618707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.618707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.618707 (E_RNA) where: Base-Base interactions energy: -288.927 where: short stacking energy: -125.871 Base-Backbone interact. energy: -0.289 local terms energy: -147.403591 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -280.760581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.760581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.760581 (E_RNA) where: Base-Base interactions energy: -165.335 where: short stacking energy: -101.017 Base-Backbone interact. energy: -0.429 local terms energy: -114.996748 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -24.891 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: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -346.483163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.483163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.483163 (E_RNA) where: Base-Base interactions energy: -240.341 where: short stacking energy: -94.160 Base-Backbone interact. energy: -0.534 local terms energy: -105.608331 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -19.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -207.153599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.153599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.153599 (E_RNA) where: Base-Base interactions energy: -112.487 where: short stacking energy: -76.608 Base-Backbone interact. energy: 0.072 local terms energy: -94.737847 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -10.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -145.740442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.740442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.740442 (E_RNA) where: Base-Base interactions energy: -47.358 where: short stacking energy: -40.854 Base-Backbone interact. energy: -1.372 local terms energy: -97.010461 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -0.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -548.262992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.262992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.262992 (E_RNA) where: Base-Base interactions energy: -378.165 where: short stacking energy: -170.013 Base-Backbone interact. energy: -0.665 local terms energy: -169.433051 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -518.552968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.552968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.552968 (E_RNA) where: Base-Base interactions energy: -365.090 where: short stacking energy: -161.025 Base-Backbone interact. energy: -0.686 local terms energy: -152.776718 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -459.323344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.323344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.323344 (E_RNA) where: Base-Base interactions energy: -321.900 where: short stacking energy: -132.301 Base-Backbone interact. energy: -0.915 local terms energy: -136.508399 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -30.058 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: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -479.146643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.146643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.146643 (E_RNA) where: Base-Base interactions energy: -325.432 where: short stacking energy: -159.521 Base-Backbone interact. energy: -0.108 local terms energy: -153.606488 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -422.207080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.207080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.207080 (E_RNA) where: Base-Base interactions energy: -296.310 where: short stacking energy: -112.762 Base-Backbone interact. energy: 4.015 local terms energy: -129.912184 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -436.490217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.490217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.490217 (E_RNA) where: Base-Base interactions energy: -308.424 where: short stacking energy: -134.692 Base-Backbone interact. energy: -0.316 local terms energy: -127.750482 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -267.940682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.940682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.940682 (E_RNA) where: Base-Base interactions energy: -150.234 where: short stacking energy: -69.886 Base-Backbone interact. energy: 0.467 local terms energy: -118.174250 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -13.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -352.224547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.224547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.224547 (E_RNA) where: Base-Base interactions energy: -234.705 where: short stacking energy: -96.988 Base-Backbone interact. energy: -0.824 local terms energy: -116.695138 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -22.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -210.628221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.628221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.628221 (E_RNA) where: Base-Base interactions energy: -130.839 where: short stacking energy: -70.260 Base-Backbone interact. energy: 0.227 local terms energy: -80.016692 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -2.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -149.689035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.689035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.689035 (E_RNA) where: Base-Base interactions energy: -60.303 where: short stacking energy: -33.343 Base-Backbone interact. energy: 0.715 local terms energy: -90.101135 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: 3.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -547.469038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.469038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.469038 (E_RNA) where: Base-Base interactions energy: -386.451 where: short stacking energy: -151.274 Base-Backbone interact. energy: -0.381 local terms energy: -160.637146 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -506.946038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.946038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.946038 (E_RNA) where: Base-Base interactions energy: -349.046 where: short stacking energy: -140.923 Base-Backbone interact. energy: -0.863 local terms energy: -157.036182 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -40.968 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: 178 Temperature: 1.000000 Total energy: -498.384434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.384434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.384434 (E_RNA) where: Base-Base interactions energy: -340.229 where: short stacking energy: -151.357 Base-Backbone interact. energy: -0.593 local terms energy: -157.563359 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -432.941111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.941111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.941111 (E_RNA) where: Base-Base interactions energy: -306.387 where: short stacking energy: -127.439 Base-Backbone interact. energy: -0.363 local terms energy: -126.191555 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -26.851 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: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -449.395152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.395152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.395152 (E_RNA) where: Base-Base interactions energy: -303.417 where: short stacking energy: -124.622 Base-Backbone interact. energy: -0.440 local terms energy: -145.538183 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -429.400367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.400367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.400367 (E_RNA) where: Base-Base interactions energy: -279.339 where: short stacking energy: -116.825 Base-Backbone interact. energy: -1.973 local terms energy: -148.088135 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -31.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -365.460680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.460680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.460680 (E_RNA) where: Base-Base interactions energy: -236.384 where: short stacking energy: -118.261 Base-Backbone interact. energy: -0.093 local terms energy: -128.984229 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -224.518729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.518729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.518729 (E_RNA) where: Base-Base interactions energy: -117.589 where: short stacking energy: -63.968 Base-Backbone interact. energy: -0.135 local terms energy: -106.794438 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -10.077 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: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -224.766030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.766030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.766030 (E_RNA) where: Base-Base interactions energy: -128.747 where: short stacking energy: -73.058 Base-Backbone interact. energy: -0.444 local terms energy: -95.575239 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -14.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -149.693169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.693169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.693169 (E_RNA) where: Base-Base interactions energy: -50.670 where: short stacking energy: -49.064 Base-Backbone interact. energy: -0.171 local terms energy: -98.851679 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -1.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -541.982255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.982255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.982255 (E_RNA) where: Base-Base interactions energy: -374.475 where: short stacking energy: -158.940 Base-Backbone interact. energy: -1.249 local terms energy: -166.258060 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -47.247 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: 179 Temperature: 0.950000 Total energy: -503.080294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.080294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.080294 (E_RNA) where: Base-Base interactions energy: -356.597 where: short stacking energy: -144.203 Base-Backbone interact. energy: -0.814 local terms energy: -145.669496 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -463.960964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.960964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.960964 (E_RNA) where: Base-Base interactions energy: -310.501 where: short stacking energy: -134.635 Base-Backbone interact. energy: 0.535 local terms energy: -153.995015 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -439.308875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.308875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.308875 (E_RNA) where: Base-Base interactions energy: -303.670 where: short stacking energy: -122.219 Base-Backbone interact. energy: -0.447 local terms energy: -135.192002 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -17.333 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: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -450.335606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.335606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.335606 (E_RNA) where: Base-Base interactions energy: -313.046 where: short stacking energy: -124.080 Base-Backbone interact. energy: -0.245 local terms energy: -137.045164 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -420.030631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.030631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.030631 (E_RNA) where: Base-Base interactions energy: -281.611 where: short stacking energy: -116.560 Base-Backbone interact. energy: -1.092 local terms energy: -137.328137 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -32.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -371.168296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.168296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.168296 (E_RNA) where: Base-Base interactions energy: -242.402 where: short stacking energy: -117.967 Base-Backbone interact. energy: -0.158 local terms energy: -128.608729 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -24.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -249.830764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.830764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.830764 (E_RNA) where: Base-Base interactions energy: -146.434 where: short stacking energy: -77.864 Base-Backbone interact. energy: -0.456 local terms energy: -102.940770 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -13.027 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: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -205.741975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.741975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.741975 (E_RNA) where: Base-Base interactions energy: -112.955 where: short stacking energy: -58.258 Base-Backbone interact. energy: -1.131 local terms energy: -91.656107 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: 2.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -156.415763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.415763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.415763 (E_RNA) where: Base-Base interactions energy: -71.553 where: short stacking energy: -50.582 Base-Backbone interact. energy: -0.178 local terms energy: -84.685035 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: 2.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -544.172639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.172639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.172639 (E_RNA) where: Base-Base interactions energy: -383.734 where: short stacking energy: -154.483 Base-Backbone interact. energy: -0.165 local terms energy: -160.273018 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -504.915991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.915991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.915991 (E_RNA) where: Base-Base interactions energy: -351.540 where: short stacking energy: -152.473 Base-Backbone interact. energy: -0.080 local terms energy: -153.295481 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -458.195178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.195178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.195178 (E_RNA) where: Base-Base interactions energy: -305.146 where: short stacking energy: -146.666 Base-Backbone interact. energy: -0.721 local terms energy: -152.327787 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -39.320 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: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -445.346892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.346892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.346892 (E_RNA) where: Base-Base interactions energy: -308.473 where: short stacking energy: -131.456 Base-Backbone interact. energy: 1.912 local terms energy: -138.785687 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -428.385271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.385271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.385271 (E_RNA) where: Base-Base interactions energy: -300.769 where: short stacking energy: -115.800 Base-Backbone interact. energy: -0.018 local terms energy: -127.598899 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -29.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -438.842016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.842016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.842016 (E_RNA) where: Base-Base interactions energy: -302.733 where: short stacking energy: -122.779 Base-Backbone interact. energy: -1.198 local terms energy: -134.910923 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -30.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -369.525442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.525442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.525442 (E_RNA) where: Base-Base interactions energy: -235.959 where: short stacking energy: -109.465 Base-Backbone interact. energy: -0.292 local terms energy: -133.274657 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -31.162 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: 180 Temperature: 1.250000 Total energy: -274.125712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.125712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.125712 (E_RNA) where: Base-Base interactions energy: -161.624 where: short stacking energy: -75.854 Base-Backbone interact. energy: -0.835 local terms energy: -111.667504 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -13.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -226.960361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.960361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.960361 (E_RNA) where: Base-Base interactions energy: -133.573 where: short stacking energy: -79.397 Base-Backbone interact. energy: 1.163 local terms energy: -94.550509 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -6.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -151.442483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.442483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.442483 (E_RNA) where: Base-Base interactions energy: -63.700 where: short stacking energy: -56.698 Base-Backbone interact. energy: -0.191 local terms energy: -87.551045 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: 0.432 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: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -540.736814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.736814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.736814 (E_RNA) where: Base-Base interactions energy: -384.639 where: short stacking energy: -156.402 Base-Backbone interact. energy: -0.741 local terms energy: -155.356478 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -40.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -495.428163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.428163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.428163 (E_RNA) where: Base-Base interactions energy: -336.231 where: short stacking energy: -147.809 Base-Backbone interact. energy: -0.297 local terms energy: -158.900182 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -35.615 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: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -470.723821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.723821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.723821 (E_RNA) where: Base-Base interactions energy: -327.117 where: short stacking energy: -162.980 Base-Backbone interact. energy: -0.047 local terms energy: -143.559388 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -461.960032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.960032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.960032 (E_RNA) where: Base-Base interactions energy: -321.477 where: short stacking energy: -129.531 Base-Backbone interact. energy: -0.912 local terms energy: -139.571606 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -436.484012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.484012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.484012 (E_RNA) where: Base-Base interactions energy: -288.402 where: short stacking energy: -132.507 Base-Backbone interact. energy: -0.350 local terms energy: -147.731796 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -419.375127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.375127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.375127 (E_RNA) where: Base-Base interactions energy: -275.107 where: short stacking energy: -120.287 Base-Backbone interact. energy: -0.228 local terms energy: -144.040178 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -352.136408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.136408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.136408 (E_RNA) where: Base-Base interactions energy: -233.595 where: short stacking energy: -111.830 Base-Backbone interact. energy: -0.400 local terms energy: -118.140537 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -19.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -273.392574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.392574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.392574 (E_RNA) where: Base-Base interactions energy: -156.278 where: short stacking energy: -75.316 Base-Backbone interact. energy: -0.187 local terms energy: -116.927020 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -18.302 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: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -212.156568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.156568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.156568 (E_RNA) where: Base-Base interactions energy: -103.445 where: short stacking energy: -54.696 Base-Backbone interact. energy: -0.073 local terms energy: -108.638864 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -12.819 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: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -143.939805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.939805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.939805 (E_RNA) where: Base-Base interactions energy: -58.005 where: short stacking energy: -56.445 Base-Backbone interact. energy: 1.030 local terms energy: -86.963835 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -15.930 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: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -541.899625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.899625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.899625 (E_RNA) where: Base-Base interactions energy: -377.790 where: short stacking energy: -158.857 Base-Backbone interact. energy: -0.076 local terms energy: -164.033632 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -44.093 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: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -512.010556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.010556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.010556 (E_RNA) where: Base-Base interactions energy: -358.819 where: short stacking energy: -149.274 Base-Backbone interact. energy: -0.724 local terms energy: -152.467376 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -478.373721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.373721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.373721 (E_RNA) where: Base-Base interactions energy: -324.945 where: short stacking energy: -146.826 Base-Backbone interact. energy: 0.898 local terms energy: -154.327293 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -437.371901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.371901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.371901 (E_RNA) where: Base-Base interactions energy: -285.716 where: short stacking energy: -136.553 Base-Backbone interact. energy: -1.941 local terms energy: -149.714572 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -439.288306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.288306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.288306 (E_RNA) where: Base-Base interactions energy: -304.879 where: short stacking energy: -132.934 Base-Backbone interact. energy: -0.614 local terms energy: -133.794447 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -30.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -422.450400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.450400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.450400 (E_RNA) where: Base-Base interactions energy: -296.992 where: short stacking energy: -131.733 Base-Backbone interact. energy: 0.160 local terms energy: -125.617759 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -28.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -340.828565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.828565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.828565 (E_RNA) where: Base-Base interactions energy: -225.336 where: short stacking energy: -92.227 Base-Backbone interact. energy: -1.198 local terms energy: -114.294831 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -9.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -278.323764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.323764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.323764 (E_RNA) where: Base-Base interactions energy: -167.330 where: short stacking energy: -89.087 Base-Backbone interact. energy: -0.796 local terms energy: -110.198106 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -17.183 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: 182 Temperature: 1.300000 Total energy: -151.178624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.178624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.178624 (E_RNA) where: Base-Base interactions energy: -64.580 where: short stacking energy: -61.782 Base-Backbone interact. energy: -0.586 local terms energy: -86.012650 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -0.242 tors. eta vs tors. theta energy: -10.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -226.428329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.428329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.428329 (E_RNA) where: Base-Base interactions energy: -132.181 where: short stacking energy: -69.598 Base-Backbone interact. energy: -1.025 local terms energy: -93.222133 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -3.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -542.899113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.899113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.899113 (E_RNA) where: Base-Base interactions energy: -382.340 where: short stacking energy: -147.510 Base-Backbone interact. energy: -1.461 local terms energy: -159.097352 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -40.745 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: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -513.021134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.021134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.021134 (E_RNA) where: Base-Base interactions energy: -362.255 where: short stacking energy: -159.391 Base-Backbone interact. energy: -1.099 local terms energy: -149.667639 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -469.067404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.067404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.067404 (E_RNA) where: Base-Base interactions energy: -316.817 where: short stacking energy: -136.735 Base-Backbone interact. energy: 1.031 local terms energy: -153.281733 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -447.511111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.511111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.511111 (E_RNA) where: Base-Base interactions energy: -309.745 where: short stacking energy: -120.589 Base-Backbone interact. energy: -0.707 local terms energy: -137.058843 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -34.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -425.897949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.897949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.897949 (E_RNA) where: Base-Base interactions energy: -289.222 where: short stacking energy: -120.560 Base-Backbone interact. energy: -0.359 local terms energy: -136.317042 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -31.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -410.026554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.026554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.026554 (E_RNA) where: Base-Base interactions energy: -278.894 where: short stacking energy: -132.809 Base-Backbone interact. energy: -0.171 local terms energy: -130.960854 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -29.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -358.073133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.073133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.073133 (E_RNA) where: Base-Base interactions energy: -229.618 where: short stacking energy: -97.857 Base-Backbone interact. energy: 1.401 local terms energy: -129.856164 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -20.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -268.253682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.253682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.253682 (E_RNA) where: Base-Base interactions energy: -153.752 where: short stacking energy: -96.267 Base-Backbone interact. energy: -0.396 local terms energy: -114.105077 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -20.725 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: 183 Temperature: 1.300000 Total energy: -157.091386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.091386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.091386 (E_RNA) where: Base-Base interactions energy: -50.587 where: short stacking energy: -50.587 Base-Backbone interact. energy: 2.180 local terms energy: -108.684061 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -7.461 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: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -226.072220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.072220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.072220 (E_RNA) where: Base-Base interactions energy: -111.768 where: short stacking energy: -69.056 Base-Backbone interact. energy: -0.969 local terms energy: -113.335408 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -9.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -539.601255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.601255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.601255 (E_RNA) where: Base-Base interactions energy: -379.547 where: short stacking energy: -150.454 Base-Backbone interact. energy: -0.298 local terms energy: -159.755463 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -45.227 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: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -513.984445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.984445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.984445 (E_RNA) where: Base-Base interactions energy: -362.948 where: short stacking energy: -153.159 Base-Backbone interact. energy: -1.096 local terms energy: -149.940058 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -476.174902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.174902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.174902 (E_RNA) where: Base-Base interactions energy: -344.968 where: short stacking energy: -142.914 Base-Backbone interact. energy: -0.314 local terms energy: -130.893484 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -16.332 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: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -444.368489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.368489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.368489 (E_RNA) where: Base-Base interactions energy: -313.348 where: short stacking energy: -135.304 Base-Backbone interact. energy: -0.963 local terms energy: -130.056856 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -453.122114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.122114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.122114 (E_RNA) where: Base-Base interactions energy: -310.069 where: short stacking energy: -144.399 Base-Backbone interact. energy: -0.518 local terms energy: -142.535528 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -32.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -369.287558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.287558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.287558 (E_RNA) where: Base-Base interactions energy: -244.872 where: short stacking energy: -110.222 Base-Backbone interact. energy: 0.406 local terms energy: -124.821861 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -28.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -333.708967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.708967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.708967 (E_RNA) where: Base-Base interactions energy: -222.510 where: short stacking energy: -99.517 Base-Backbone interact. energy: -0.492 local terms energy: -110.706627 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -13.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -263.338561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.338561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.338561 (E_RNA) where: Base-Base interactions energy: -164.605 where: short stacking energy: -87.907 Base-Backbone interact. energy: 0.706 local terms energy: -99.439758 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -10.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -239.179630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.179630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.179630 (E_RNA) where: Base-Base interactions energy: -143.474 where: short stacking energy: -88.838 Base-Backbone interact. energy: -0.503 local terms energy: -95.202971 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -13.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -153.304374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.304374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.304374 (E_RNA) where: Base-Base interactions energy: -55.723 where: short stacking energy: -49.893 Base-Backbone interact. energy: -0.478 local terms energy: -97.103258 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -2.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -545.830038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.830038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.830038 (E_RNA) where: Base-Base interactions energy: -378.670 where: short stacking energy: -158.056 Base-Backbone interact. energy: -0.469 local terms energy: -166.690806 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -514.496382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.496382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.496382 (E_RNA) where: Base-Base interactions energy: -356.140 where: short stacking energy: -159.653 Base-Backbone interact. energy: -0.108 local terms energy: -158.248772 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -43.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -458.422733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.422733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.422733 (E_RNA) where: Base-Base interactions energy: -312.397 where: short stacking energy: -122.789 Base-Backbone interact. energy: 0.438 local terms energy: -146.463973 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -458.147597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.147597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.147597 (E_RNA) where: Base-Base interactions energy: -320.328 where: short stacking energy: -133.660 Base-Backbone interact. energy: -0.399 local terms energy: -137.421357 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -422.589206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.589206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.589206 (E_RNA) where: Base-Base interactions energy: -284.516 where: short stacking energy: -133.069 Base-Backbone interact. energy: 0.618 local terms energy: -138.691165 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -28.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -409.561075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.561075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.561075 (E_RNA) where: Base-Base interactions energy: -272.272 where: short stacking energy: -145.438 Base-Backbone interact. energy: -0.061 local terms energy: -137.228333 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -338.605529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.605529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.605529 (E_RNA) where: Base-Base interactions energy: -229.015 where: short stacking energy: -96.604 Base-Backbone interact. energy: -0.272 local terms energy: -109.319119 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -12.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -277.345783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.345783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.345783 (E_RNA) where: Base-Base interactions energy: -181.202 where: short stacking energy: -89.762 Base-Backbone interact. energy: -0.476 local terms energy: -95.667703 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -16.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -230.563151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.563151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.563151 (E_RNA) where: Base-Base interactions energy: -136.035 where: short stacking energy: -64.940 Base-Backbone interact. energy: -0.383 local terms energy: -94.145505 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -2.029 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: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -140.693538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.693538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.693538 (E_RNA) where: Base-Base interactions energy: -59.771 where: short stacking energy: -49.522 Base-Backbone interact. energy: 1.455 local terms energy: -82.377643 where: bonds (distance) C4'-P energy: -7.452 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -5.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -547.213346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.213346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.213346 (E_RNA) where: Base-Base interactions energy: -388.022 where: short stacking energy: -157.937 Base-Backbone interact. energy: -0.651 local terms energy: -158.540249 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -44.192 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: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -523.191387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.191387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.191387 (E_RNA) where: Base-Base interactions energy: -350.951 where: short stacking energy: -162.233 Base-Backbone interact. energy: -1.021 local terms energy: -171.219009 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -43.321 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: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -477.127635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.127635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.127635 (E_RNA) where: Base-Base interactions energy: -322.963 where: short stacking energy: -139.961 Base-Backbone interact. energy: -0.951 local terms energy: -153.213489 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -36.905 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: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -452.579276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.579276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.579276 (E_RNA) where: Base-Base interactions energy: -317.488 where: short stacking energy: -138.374 Base-Backbone interact. energy: -0.657 local terms energy: -134.434267 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -29.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -434.046438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.046438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.046438 (E_RNA) where: Base-Base interactions energy: -294.237 where: short stacking energy: -133.675 Base-Backbone interact. energy: -0.264 local terms energy: -139.545594 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -430.393384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.393384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.393384 (E_RNA) where: Base-Base interactions energy: -292.836 where: short stacking energy: -138.772 Base-Backbone interact. energy: -0.024 local terms energy: -137.533678 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -362.239181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.239181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.239181 (E_RNA) where: Base-Base interactions energy: -246.390 where: short stacking energy: -106.250 Base-Backbone interact. energy: -0.173 local terms energy: -115.675465 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -322.084951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.084951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.084951 (E_RNA) where: Base-Base interactions energy: -202.853 where: short stacking energy: -111.513 Base-Backbone interact. energy: 1.041 local terms energy: -120.272881 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -228.095214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.095214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.095214 (E_RNA) where: Base-Base interactions energy: -126.136 where: short stacking energy: -62.355 Base-Backbone interact. energy: -0.223 local terms energy: -101.736221 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -7.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -152.544445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.544445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.544445 (E_RNA) where: Base-Base interactions energy: -60.644 where: short stacking energy: -56.036 Base-Backbone interact. energy: 5.736 local terms energy: -97.636570 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -5.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -544.698489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.698489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.698489 (E_RNA) where: Base-Base interactions energy: -378.031 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.084 local terms energy: -166.583956 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -47.830 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: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -503.138312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.138312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.138312 (E_RNA) where: Base-Base interactions energy: -342.110 where: short stacking energy: -151.135 Base-Backbone interact. energy: -0.457 local terms energy: -160.571649 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -37.710 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: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -480.172489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.172489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.172489 (E_RNA) where: Base-Base interactions energy: -353.012 where: short stacking energy: -139.880 Base-Backbone interact. energy: -0.449 local terms energy: -126.712303 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -446.477328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.477328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.477328 (E_RNA) where: Base-Base interactions energy: -302.208 where: short stacking energy: -137.216 Base-Backbone interact. energy: -0.384 local terms energy: -143.884940 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -451.018910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.018910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.018910 (E_RNA) where: Base-Base interactions energy: -318.839 where: short stacking energy: -140.860 Base-Backbone interact. energy: -0.957 local terms energy: -131.222881 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -31.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -435.609902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.609902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.609902 (E_RNA) where: Base-Base interactions energy: -290.895 where: short stacking energy: -130.440 Base-Backbone interact. energy: -0.039 local terms energy: -144.676187 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -35.697 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: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -358.087236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.087236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.087236 (E_RNA) where: Base-Base interactions energy: -232.436 where: short stacking energy: -104.456 Base-Backbone interact. energy: 2.613 local terms energy: -128.264504 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -20.675 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: 187 Temperature: 1.250000 Total energy: -273.335172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.335172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.335172 (E_RNA) where: Base-Base interactions energy: -162.323 where: short stacking energy: -84.839 Base-Backbone interact. energy: -0.556 local terms energy: -110.456970 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -10.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -227.641654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.641654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.641654 (E_RNA) where: Base-Base interactions energy: -127.650 where: short stacking energy: -68.497 Base-Backbone interact. energy: -0.560 local terms energy: -99.431863 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -2.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -168.160490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.160490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.160490 (E_RNA) where: Base-Base interactions energy: -79.826 where: short stacking energy: -79.826 Base-Backbone interact. energy: -0.738 local terms energy: -87.596684 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -9.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -508.573436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.573436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.573436 (E_RNA) where: Base-Base interactions energy: -356.594 where: short stacking energy: -149.938 Base-Backbone interact. energy: -0.886 local terms energy: -151.093769 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -540.437110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.437110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.437110 (E_RNA) where: Base-Base interactions energy: -380.166 where: short stacking energy: -156.436 Base-Backbone interact. energy: -1.366 local terms energy: -158.905110 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -475.518358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.518358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.518358 (E_RNA) where: Base-Base interactions energy: -325.919 where: short stacking energy: -140.396 Base-Backbone interact. energy: -0.312 local terms energy: -149.287332 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -32.705 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: 188 Temperature: 1.050000 Total energy: -441.481375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.481375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.481375 (E_RNA) where: Base-Base interactions energy: -296.315 where: short stacking energy: -131.518 Base-Backbone interact. energy: -0.746 local terms energy: -144.420611 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -33.339 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: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -452.121238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.121238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.121238 (E_RNA) where: Base-Base interactions energy: -305.411 where: short stacking energy: -127.387 Base-Backbone interact. energy: 4.467 local terms energy: -151.176672 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -28.961 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: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -424.002674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.002674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.002674 (E_RNA) where: Base-Base interactions energy: -300.741 where: short stacking energy: -119.330 Base-Backbone interact. energy: -0.246 local terms energy: -123.016142 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -31.602 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: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -344.069049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.069049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.069049 (E_RNA) where: Base-Base interactions energy: -233.618 where: short stacking energy: -98.376 Base-Backbone interact. energy: 0.375 local terms energy: -110.825469 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -16.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -268.139662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.139662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.139662 (E_RNA) where: Base-Base interactions energy: -164.405 where: short stacking energy: -91.810 Base-Backbone interact. energy: -0.289 local terms energy: -103.445604 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -21.728 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: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -220.864673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.864673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.864673 (E_RNA) where: Base-Base interactions energy: -129.323 where: short stacking energy: -71.682 Base-Backbone interact. energy: 0.059 local terms energy: -91.601575 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -8.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -152.493896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.493896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.493896 (E_RNA) where: Base-Base interactions energy: -54.646 where: short stacking energy: -50.269 Base-Backbone interact. energy: -1.431 local terms energy: -96.417022 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -0.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -513.445274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.445274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.445274 (E_RNA) where: Base-Base interactions energy: -349.440 where: short stacking energy: -154.997 Base-Backbone interact. energy: -0.993 local terms energy: -163.011792 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -530.659262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.659262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.659262 (E_RNA) where: Base-Base interactions energy: -384.212 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.703 local terms energy: -145.744951 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -475.517822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.517822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.517822 (E_RNA) where: Base-Base interactions energy: -328.775 where: short stacking energy: -139.666 Base-Backbone interact. energy: -0.982 local terms energy: -145.760215 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -444.074831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.074831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.074831 (E_RNA) where: Base-Base interactions energy: -290.938 where: short stacking energy: -113.748 Base-Backbone interact. energy: -1.101 local terms energy: -152.036468 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -30.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -432.351714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.351714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.351714 (E_RNA) where: Base-Base interactions energy: -298.510 where: short stacking energy: -129.302 Base-Backbone interact. energy: -0.179 local terms energy: -133.662303 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -431.860084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.860084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.860084 (E_RNA) where: Base-Base interactions energy: -285.749 where: short stacking energy: -128.506 Base-Backbone interact. energy: -0.322 local terms energy: -145.789403 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -364.348112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.348112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.348112 (E_RNA) where: Base-Base interactions energy: -245.984 where: short stacking energy: -109.476 Base-Backbone interact. energy: -0.453 local terms energy: -117.910725 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -271.460131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.460131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.460131 (E_RNA) where: Base-Base interactions energy: -166.375 where: short stacking energy: -78.185 Base-Backbone interact. energy: -1.829 local terms energy: -103.256091 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -12.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -221.526531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.526531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.526531 (E_RNA) where: Base-Base interactions energy: -129.016 where: short stacking energy: -67.270 Base-Backbone interact. energy: 1.127 local terms energy: -93.638139 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -5.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -148.461831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.461831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.461831 (E_RNA) where: Base-Base interactions energy: -62.860 where: short stacking energy: -37.706 Base-Backbone interact. energy: 0.767 local terms energy: -86.369459 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -0.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -536.845423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.845423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.845423 (E_RNA) where: Base-Base interactions energy: -376.639 where: short stacking energy: -157.706 Base-Backbone interact. energy: 0.485 local terms energy: -160.690792 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -510.063139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.063139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.063139 (E_RNA) where: Base-Base interactions energy: -353.206 where: short stacking energy: -156.206 Base-Backbone interact. energy: -0.004 local terms energy: -156.852781 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -473.189273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.189273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.189273 (E_RNA) where: Base-Base interactions energy: -336.626 where: short stacking energy: -150.367 Base-Backbone interact. energy: -0.650 local terms energy: -135.913656 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -447.182494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.182494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.182494 (E_RNA) where: Base-Base interactions energy: -313.295 where: short stacking energy: -131.061 Base-Backbone interact. energy: 0.391 local terms energy: -134.278314 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -28.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -453.327158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.327158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.327158 (E_RNA) where: Base-Base interactions energy: -314.269 where: short stacking energy: -127.841 Base-Backbone interact. energy: -0.343 local terms energy: -138.714825 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -31.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -423.195271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.195271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.195271 (E_RNA) where: Base-Base interactions energy: -289.617 where: short stacking energy: -138.184 Base-Backbone interact. energy: -1.090 local terms energy: -132.488497 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -29.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -349.644688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.644688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.644688 (E_RNA) where: Base-Base interactions energy: -234.438 where: short stacking energy: -91.624 Base-Backbone interact. energy: -0.228 local terms energy: -114.978184 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -19.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -278.490758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.490758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.490758 (E_RNA) where: Base-Base interactions energy: -177.438 where: short stacking energy: -79.864 Base-Backbone interact. energy: -0.743 local terms energy: -100.309793 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -6.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -223.932510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.932510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.932510 (E_RNA) where: Base-Base interactions energy: -122.520 where: short stacking energy: -76.622 Base-Backbone interact. energy: 0.002 local terms energy: -101.413885 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -2.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -177.452316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.452316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.452316 (E_RNA) where: Base-Base interactions energy: -97.397 where: short stacking energy: -67.816 Base-Backbone interact. energy: -0.492 local terms energy: -79.562882 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -8.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -552.178966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.178966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.178966 (E_RNA) where: Base-Base interactions energy: -383.815 where: short stacking energy: -159.331 Base-Backbone interact. energy: -0.278 local terms energy: -168.085494 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -484.901454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.901454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.901454 (E_RNA) where: Base-Base interactions energy: -342.125 where: short stacking energy: -145.666 Base-Backbone interact. energy: 0.103 local terms energy: -142.879674 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -495.240599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.240599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.240599 (E_RNA) where: Base-Base interactions energy: -334.654 where: short stacking energy: -138.311 Base-Backbone interact. energy: -0.234 local terms energy: -160.352389 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -445.391713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.391713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.391713 (E_RNA) where: Base-Base interactions energy: -311.070 where: short stacking energy: -128.224 Base-Backbone interact. energy: -0.967 local terms energy: -133.354660 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -25.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -459.146764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.146764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.146764 (E_RNA) where: Base-Base interactions energy: -314.973 where: short stacking energy: -147.243 Base-Backbone interact. energy: 2.006 local terms energy: -146.180103 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -424.368001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.368001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.368001 (E_RNA) where: Base-Base interactions energy: -296.305 where: short stacking energy: -128.192 Base-Backbone interact. energy: -0.378 local terms energy: -127.684744 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -16.872 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: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -371.282020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.282020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.282020 (E_RNA) where: Base-Base interactions energy: -244.561 where: short stacking energy: -115.983 Base-Backbone interact. energy: -0.128 local terms energy: -126.593402 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -24.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -260.210638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.210638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.210638 (E_RNA) where: Base-Base interactions energy: -139.045 where: short stacking energy: -87.180 Base-Backbone interact. energy: 0.099 local terms energy: -121.264663 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -230.975297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.975297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.975297 (E_RNA) where: Base-Base interactions energy: -123.087 where: short stacking energy: -79.248 Base-Backbone interact. energy: -0.476 local terms energy: -107.411963 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -10.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -135.336378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.336378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.336378 (E_RNA) where: Base-Base interactions energy: -52.027 where: short stacking energy: -47.552 Base-Backbone interact. energy: 3.477 local terms energy: -86.785957 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: 4.578 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: 192 Temperature: 0.900000 Total energy: -542.659354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.659354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.659354 (E_RNA) where: Base-Base interactions energy: -392.059 where: short stacking energy: -157.039 Base-Backbone interact. energy: -0.796 local terms energy: -149.804111 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -479.426665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.426665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.426665 (E_RNA) where: Base-Base interactions energy: -334.753 where: short stacking energy: -148.272 Base-Backbone interact. energy: -1.095 local terms energy: -143.579006 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -33.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -503.164417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.164417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.164417 (E_RNA) where: Base-Base interactions energy: -351.938 where: short stacking energy: -151.607 Base-Backbone interact. energy: -0.670 local terms energy: -150.556264 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -458.207609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.207609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.207609 (E_RNA) where: Base-Base interactions energy: -321.519 where: short stacking energy: -132.381 Base-Backbone interact. energy: -0.708 local terms energy: -135.981348 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -29.162 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: 192 Temperature: 1.100000 Total energy: -434.080370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.080370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.080370 (E_RNA) where: Base-Base interactions energy: -303.312 where: short stacking energy: -135.791 Base-Backbone interact. energy: -0.400 local terms energy: -130.367909 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -447.000362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.000362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.000362 (E_RNA) where: Base-Base interactions energy: -305.583 where: short stacking energy: -138.652 Base-Backbone interact. energy: -0.185 local terms energy: -141.232367 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -37.892 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: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -345.622270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.622270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.622270 (E_RNA) where: Base-Base interactions energy: -222.278 where: short stacking energy: -101.306 Base-Backbone interact. energy: -0.957 local terms energy: -122.387380 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -18.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -256.354849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.354849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.354849 (E_RNA) where: Base-Base interactions energy: -162.869 where: short stacking energy: -85.048 Base-Backbone interact. energy: -0.206 local terms energy: -93.279549 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -12.013 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: 192 Temperature: 1.300000 Total energy: -153.950100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.950100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.950100 (E_RNA) where: Base-Base interactions energy: -61.302 where: short stacking energy: -50.604 Base-Backbone interact. energy: -0.176 local terms energy: -92.471989 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -6.575 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: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -216.754958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.754958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.754958 (E_RNA) where: Base-Base interactions energy: -113.719 where: short stacking energy: -63.625 Base-Backbone interact. energy: 0.874 local terms energy: -103.910354 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -9.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -540.455346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.455346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.455346 (E_RNA) where: Base-Base interactions energy: -374.447 where: short stacking energy: -161.897 Base-Backbone interact. energy: -0.172 local terms energy: -165.836138 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -496.494233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.494233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.494233 (E_RNA) where: Base-Base interactions energy: -343.532 where: short stacking energy: -148.115 Base-Backbone interact. energy: -0.160 local terms energy: -152.802070 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -32.811 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: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -480.939869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.939869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.939869 (E_RNA) where: Base-Base interactions energy: -332.166 where: short stacking energy: -145.122 Base-Backbone interact. energy: 0.981 local terms energy: -149.755009 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -34.204 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: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -469.069832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.069832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.069832 (E_RNA) where: Base-Base interactions energy: -340.250 where: short stacking energy: -127.867 Base-Backbone interact. energy: 3.888 local terms energy: -132.708050 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -428.856222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.856222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.856222 (E_RNA) where: Base-Base interactions energy: -293.399 where: short stacking energy: -121.474 Base-Backbone interact. energy: -0.993 local terms energy: -134.464253 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -29.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -436.656184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.656184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.656184 (E_RNA) where: Base-Base interactions energy: -298.109 where: short stacking energy: -127.332 Base-Backbone interact. energy: -0.191 local terms energy: -138.356253 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -336.895999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.895999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.895999 (E_RNA) where: Base-Base interactions energy: -219.791 where: short stacking energy: -101.094 Base-Backbone interact. energy: 0.779 local terms energy: -117.883970 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -19.674 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: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -232.477987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.477987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.477987 (E_RNA) where: Base-Base interactions energy: -132.422 where: short stacking energy: -66.686 Base-Backbone interact. energy: -0.452 local terms energy: -99.603871 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -1.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -185.874108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.874108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.874108 (E_RNA) where: Base-Base interactions energy: -74.581 where: short stacking energy: -67.462 Base-Backbone interact. energy: -0.538 local terms energy: -110.755168 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -11.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -207.377068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.377068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.377068 (E_RNA) where: Base-Base interactions energy: -110.543 where: short stacking energy: -67.589 Base-Backbone interact. energy: -1.345 local terms energy: -95.489036 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -4.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -545.004488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.004488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.004488 (E_RNA) where: Base-Base interactions energy: -380.609 where: short stacking energy: -170.153 Base-Backbone interact. energy: -0.119 local terms energy: -164.277348 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -516.487914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.487914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.487914 (E_RNA) where: Base-Base interactions energy: -353.693 where: short stacking energy: -153.907 Base-Backbone interact. energy: -0.769 local terms energy: -162.025514 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -465.472840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.472840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.472840 (E_RNA) where: Base-Base interactions energy: -330.170 where: short stacking energy: -123.820 Base-Backbone interact. energy: -0.212 local terms energy: -135.090981 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -28.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -470.431304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.431304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.431304 (E_RNA) where: Base-Base interactions energy: -319.414 where: short stacking energy: -134.550 Base-Backbone interact. energy: -1.656 local terms energy: -149.361339 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -33.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -449.224361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.224361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.224361 (E_RNA) where: Base-Base interactions energy: -316.523 where: short stacking energy: -138.943 Base-Backbone interact. energy: 0.678 local terms energy: -133.380045 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -433.916228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.916228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.916228 (E_RNA) where: Base-Base interactions energy: -302.524 where: short stacking energy: -133.477 Base-Backbone interact. energy: 0.783 local terms energy: -132.175514 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -29.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -328.141888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.141888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.141888 (E_RNA) where: Base-Base interactions energy: -217.914 where: short stacking energy: -92.126 Base-Backbone interact. energy: -0.923 local terms energy: -109.304491 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -235.167131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.167131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.167131 (E_RNA) where: Base-Base interactions energy: -137.621 where: short stacking energy: -68.435 Base-Backbone interact. energy: 0.146 local terms energy: -97.692155 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -11.391 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: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -152.062639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.062639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.062639 (E_RNA) where: Base-Base interactions energy: -78.657 where: short stacking energy: -33.758 Base-Backbone interact. energy: -0.349 local terms energy: -73.055844 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -2.497 tors. eta vs tors. theta energy: 6.419 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: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -173.940882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.940882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.940882 (E_RNA) where: Base-Base interactions energy: -67.084 where: short stacking energy: -55.390 Base-Backbone interact. energy: -0.091 local terms energy: -106.765579 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -10.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -549.033064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.033064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.033064 (E_RNA) where: Base-Base interactions energy: -382.841 where: short stacking energy: -168.231 Base-Backbone interact. energy: -0.195 local terms energy: -165.996676 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -506.635752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.635752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.635752 (E_RNA) where: Base-Base interactions energy: -341.304 where: short stacking energy: -162.155 Base-Backbone interact. energy: 0.648 local terms energy: -165.980081 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -475.398047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.398047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.398047 (E_RNA) where: Base-Base interactions energy: -323.453 where: short stacking energy: -150.852 Base-Backbone interact. energy: -0.493 local terms energy: -151.451644 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -469.696636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.696636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.696636 (E_RNA) where: Base-Base interactions energy: -315.644 where: short stacking energy: -145.010 Base-Backbone interact. energy: 1.606 local terms energy: -155.658645 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -443.596312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.596312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.596312 (E_RNA) where: Base-Base interactions energy: -313.092 where: short stacking energy: -133.938 Base-Backbone interact. energy: -0.025 local terms energy: -130.479185 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -30.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -410.201181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.201181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.201181 (E_RNA) where: Base-Base interactions energy: -286.697 where: short stacking energy: -118.726 Base-Backbone interact. energy: -0.259 local terms energy: -123.245186 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -30.953 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: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -354.648321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.648321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.648321 (E_RNA) where: Base-Base interactions energy: -232.131 where: short stacking energy: -101.482 Base-Backbone interact. energy: -0.383 local terms energy: -122.134124 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -22.921 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: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -323.606438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.606438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.606438 (E_RNA) where: Base-Base interactions energy: -201.372 where: short stacking energy: -96.118 Base-Backbone interact. energy: -1.814 local terms energy: -120.420381 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -18.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -165.652920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.652920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.652920 (E_RNA) where: Base-Base interactions energy: -69.767 where: short stacking energy: -67.157 Base-Backbone interact. energy: 0.259 local terms energy: -96.144894 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -11.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -146.719720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.719720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.719720 (E_RNA) where: Base-Base interactions energy: -55.627 where: short stacking energy: -53.277 Base-Backbone interact. energy: 0.284 local terms energy: -91.376645 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -3.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -536.602623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.602623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.602623 (E_RNA) where: Base-Base interactions energy: -372.160 where: short stacking energy: -154.070 Base-Backbone interact. energy: -0.870 local terms energy: -163.572556 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -511.649209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.649209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.649209 (E_RNA) where: Base-Base interactions energy: -364.043 where: short stacking energy: -157.075 Base-Backbone interact. energy: -0.102 local terms energy: -147.504275 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -500.492206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.492206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.492206 (E_RNA) where: Base-Base interactions energy: -339.731 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.173 local terms energy: -160.587408 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -464.705515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.705515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.705515 (E_RNA) where: Base-Base interactions energy: -315.790 where: short stacking energy: -129.176 Base-Backbone interact. energy: -0.357 local terms energy: -148.558562 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -35.713 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: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -441.702343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.702343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.702343 (E_RNA) where: Base-Base interactions energy: -300.559 where: short stacking energy: -122.080 Base-Backbone interact. energy: -0.104 local terms energy: -141.038646 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -30.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -419.629488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.629488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.629488 (E_RNA) where: Base-Base interactions energy: -280.281 where: short stacking energy: -129.136 Base-Backbone interact. energy: -0.182 local terms energy: -139.166810 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -33.092 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: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -358.334448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.334448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.334448 (E_RNA) where: Base-Base interactions energy: -242.915 where: short stacking energy: -101.576 Base-Backbone interact. energy: 0.977 local terms energy: -116.396892 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -16.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -284.992608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.992608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.992608 (E_RNA) where: Base-Base interactions energy: -178.345 where: short stacking energy: -98.714 Base-Backbone interact. energy: -0.365 local terms energy: -106.283193 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -26.672 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: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -152.441439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.441439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.441439 (E_RNA) where: Base-Base interactions energy: -59.088 where: short stacking energy: -56.147 Base-Backbone interact. energy: -0.576 local terms energy: -92.777634 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -2.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -153.941803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.941803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.941803 (E_RNA) where: Base-Base interactions energy: -63.147 where: short stacking energy: -47.878 Base-Backbone interact. energy: -0.559 local terms energy: -90.235513 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: 3.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -535.880579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.880579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.880579 (E_RNA) where: Base-Base interactions energy: -382.547 where: short stacking energy: -164.813 Base-Backbone interact. energy: 1.464 local terms energy: -154.797158 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -43.978 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: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -509.814006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.814006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.814006 (E_RNA) where: Base-Base interactions energy: -352.955 where: short stacking energy: -149.237 Base-Backbone interact. energy: -0.736 local terms energy: -156.122673 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -491.375486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.375486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.375486 (E_RNA) where: Base-Base interactions energy: -342.682 where: short stacking energy: -155.484 Base-Backbone interact. energy: -0.057 local terms energy: -148.637126 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -45.866 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: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -436.343560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.343560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.343560 (E_RNA) where: Base-Base interactions energy: -305.472 where: short stacking energy: -137.939 Base-Backbone interact. energy: -0.280 local terms energy: -130.591462 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -29.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -473.334694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.334694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.334694 (E_RNA) where: Base-Base interactions energy: -320.267 where: short stacking energy: -133.414 Base-Backbone interact. energy: -0.344 local terms energy: -152.724223 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -392.299791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.299791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.299791 (E_RNA) where: Base-Base interactions energy: -264.052 where: short stacking energy: -113.974 Base-Backbone interact. energy: -0.741 local terms energy: -127.506206 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -20.660 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: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -349.426122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.426122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.426122 (E_RNA) where: Base-Base interactions energy: -231.729 where: short stacking energy: -103.440 Base-Backbone interact. energy: 0.584 local terms energy: -118.281017 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -16.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -280.117019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.117019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.117019 (E_RNA) where: Base-Base interactions energy: -178.118 where: short stacking energy: -76.004 Base-Backbone interact. energy: 0.352 local terms energy: -102.350918 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -7.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -174.794508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.794508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.794508 (E_RNA) where: Base-Base interactions energy: -80.455 where: short stacking energy: -78.329 Base-Backbone interact. energy: -0.845 local terms energy: -93.494221 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -3.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -143.700363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.700363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.700363 (E_RNA) where: Base-Base interactions energy: -48.359 where: short stacking energy: -44.082 Base-Backbone interact. energy: -1.650 local terms energy: -93.691048 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: 3.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -543.077130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.077130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.077130 (E_RNA) where: Base-Base interactions energy: -394.476 where: short stacking energy: -160.291 Base-Backbone interact. energy: -0.191 local terms energy: -148.410653 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -504.221768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.221768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.221768 (E_RNA) where: Base-Base interactions energy: -357.950 where: short stacking energy: -144.799 Base-Backbone interact. energy: 0.003 local terms energy: -146.275302 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -491.084556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.084556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.084556 (E_RNA) where: Base-Base interactions energy: -333.659 where: short stacking energy: -155.528 Base-Backbone interact. energy: -0.363 local terms energy: -157.062750 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -457.013133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.013133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.013133 (E_RNA) where: Base-Base interactions energy: -307.697 where: short stacking energy: -136.240 Base-Backbone interact. energy: -0.255 local terms energy: -149.060770 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -460.169735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.169735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.169735 (E_RNA) where: Base-Base interactions energy: -329.486 where: short stacking energy: -130.090 Base-Backbone interact. energy: 0.093 local terms energy: -130.777007 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -391.560924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.560924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.560924 (E_RNA) where: Base-Base interactions energy: -273.485 where: short stacking energy: -118.937 Base-Backbone interact. energy: -0.176 local terms energy: -117.900574 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -380.866689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.866689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.866689 (E_RNA) where: Base-Base interactions energy: -260.249 where: short stacking energy: -128.867 Base-Backbone interact. energy: -1.056 local terms energy: -119.562162 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -31.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -281.059041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.059041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.059041 (E_RNA) where: Base-Base interactions energy: -165.236 where: short stacking energy: -90.303 Base-Backbone interact. energy: 0.387 local terms energy: -116.209962 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -13.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -160.907980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.907980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.907980 (E_RNA) where: Base-Base interactions energy: -64.506 where: short stacking energy: -56.002 Base-Backbone interact. energy: -0.271 local terms energy: -96.131086 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -4.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -149.232781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.232781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.232781 (E_RNA) where: Base-Base interactions energy: -57.788 where: short stacking energy: -56.339 Base-Backbone interact. energy: 1.261 local terms energy: -92.705434 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -547.732462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.732462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.732462 (E_RNA) where: Base-Base interactions energy: -382.144 where: short stacking energy: -159.762 Base-Backbone interact. energy: -0.334 local terms energy: -165.254377 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -497.502546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.502546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.502546 (E_RNA) where: Base-Base interactions energy: -336.459 where: short stacking energy: -160.192 Base-Backbone interact. energy: 0.705 local terms energy: -161.748007 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -45.697 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: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -495.058694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.058694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.058694 (E_RNA) where: Base-Base interactions energy: -346.917 where: short stacking energy: -150.672 Base-Backbone interact. energy: -1.479 local terms energy: -146.662570 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -19.893 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: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -486.943683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.943683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.943683 (E_RNA) where: Base-Base interactions energy: -350.627 where: short stacking energy: -153.071 Base-Backbone interact. energy: 5.010 local terms energy: -141.326287 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -38.224 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: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -446.839432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.839432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.839432 (E_RNA) where: Base-Base interactions energy: -300.645 where: short stacking energy: -130.918 Base-Backbone interact. energy: -0.006 local terms energy: -146.187673 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -380.245375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.245375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.245375 (E_RNA) where: Base-Base interactions energy: -245.850 where: short stacking energy: -117.797 Base-Backbone interact. energy: -0.415 local terms energy: -133.980823 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -29.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -402.110929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.110929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.110929 (E_RNA) where: Base-Base interactions energy: -275.709 where: short stacking energy: -122.932 Base-Backbone interact. energy: -0.099 local terms energy: -126.303549 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -31.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -298.274070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.274070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.274070 (E_RNA) where: Base-Base interactions energy: -203.610 where: short stacking energy: -105.640 Base-Backbone interact. energy: 0.398 local terms energy: -95.061859 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -17.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -164.424458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.424458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.424458 (E_RNA) where: Base-Base interactions energy: -81.060 where: short stacking energy: -69.726 Base-Backbone interact. energy: -0.417 local terms energy: -82.947371 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -5.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -150.143241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.143241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.143241 (E_RNA) where: Base-Base interactions energy: -55.135 where: short stacking energy: -55.112 Base-Backbone interact. energy: -0.140 local terms energy: -94.868653 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -1.684 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: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -552.361897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.361897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.361897 (E_RNA) where: Base-Base interactions energy: -394.405 where: short stacking energy: -154.847 Base-Backbone interact. energy: -0.064 local terms energy: -157.892976 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -496.233312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.233312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.233312 (E_RNA) where: Base-Base interactions energy: -335.664 where: short stacking energy: -153.209 Base-Backbone interact. energy: -0.421 local terms energy: -160.148322 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -495.278006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.278006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.278006 (E_RNA) where: Base-Base interactions energy: -343.857 where: short stacking energy: -138.088 Base-Backbone interact. energy: -0.421 local terms energy: -151.000087 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -493.337348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.337348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.337348 (E_RNA) where: Base-Base interactions energy: -342.822 where: short stacking energy: -147.148 Base-Backbone interact. energy: -0.777 local terms energy: -149.738758 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -436.067222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.067222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.067222 (E_RNA) where: Base-Base interactions energy: -300.232 where: short stacking energy: -121.230 Base-Backbone interact. energy: 0.102 local terms energy: -135.937837 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -27.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -366.759076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.759076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.759076 (E_RNA) where: Base-Base interactions energy: -237.043 where: short stacking energy: -113.578 Base-Backbone interact. energy: 0.907 local terms energy: -130.622492 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -25.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -297.957871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.957871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.957871 (E_RNA) where: Base-Base interactions energy: -173.874 where: short stacking energy: -109.416 Base-Backbone interact. energy: -0.910 local terms energy: -123.174064 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -22.948 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: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -397.815488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.815488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.815488 (E_RNA) where: Base-Base interactions energy: -271.619 where: short stacking energy: -111.218 Base-Backbone interact. energy: 0.687 local terms energy: -126.884235 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -157.010389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.010389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.010389 (E_RNA) where: Base-Base interactions energy: -53.549 where: short stacking energy: -52.357 Base-Backbone interact. energy: -0.531 local terms energy: -102.930692 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -5.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -150.613819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.613819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.613819 (E_RNA) where: Base-Base interactions energy: -61.104 where: short stacking energy: -49.863 Base-Backbone interact. energy: 0.222 local terms energy: -89.732381 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: 2.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -543.657086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.657086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.657086 (E_RNA) where: Base-Base interactions energy: -383.933 where: short stacking energy: -150.676 Base-Backbone interact. energy: -0.156 local terms energy: -159.568301 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -492.165803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.165803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.165803 (E_RNA) where: Base-Base interactions energy: -341.106 where: short stacking energy: -148.373 Base-Backbone interact. energy: -1.306 local terms energy: -149.753637 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -476.031528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.031528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.031528 (E_RNA) where: Base-Base interactions energy: -326.367 where: short stacking energy: -158.792 Base-Backbone interact. energy: -0.057 local terms energy: -149.607701 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -487.467302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.467302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.467302 (E_RNA) where: Base-Base interactions energy: -344.300 where: short stacking energy: -146.853 Base-Backbone interact. energy: -0.854 local terms energy: -142.313385 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -37.571 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: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -456.643517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.643517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.643517 (E_RNA) where: Base-Base interactions energy: -315.913 where: short stacking energy: -144.204 Base-Backbone interact. energy: -0.637 local terms energy: -140.093839 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -33.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -360.024306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.024306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.024306 (E_RNA) where: Base-Base interactions energy: -249.150 where: short stacking energy: -105.588 Base-Backbone interact. energy: -0.568 local terms energy: -110.306376 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -20.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -304.082455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.082455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.082455 (E_RNA) where: Base-Base interactions energy: -180.828 where: short stacking energy: -97.557 Base-Backbone interact. energy: -0.432 local terms energy: -122.822342 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -19.304 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: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -386.392061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.392061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.392061 (E_RNA) where: Base-Base interactions energy: -284.118 where: short stacking energy: -119.869 Base-Backbone interact. energy: -0.389 local terms energy: -101.884866 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -161.554161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.554161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.554161 (E_RNA) where: Base-Base interactions energy: -47.436 where: short stacking energy: -45.795 Base-Backbone interact. energy: -0.242 local terms energy: -113.876770 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -8.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -131.371390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.371390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.371390 (E_RNA) where: Base-Base interactions energy: -53.816 where: short stacking energy: -41.405 Base-Backbone interact. energy: -0.275 local terms energy: -77.280571 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -11.153 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: 2.181 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: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -544.357222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.357222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.357222 (E_RNA) where: Base-Base interactions energy: -368.916 where: short stacking energy: -158.937 Base-Backbone interact. energy: -1.213 local terms energy: -174.227949 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -46.026 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: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -500.128727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.128727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.128727 (E_RNA) where: Base-Base interactions energy: -355.638 where: short stacking energy: -149.317 Base-Backbone interact. energy: -0.609 local terms energy: -143.882081 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -39.194 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: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -499.127062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.127062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.127062 (E_RNA) where: Base-Base interactions energy: -346.819 where: short stacking energy: -156.657 Base-Backbone interact. energy: -0.629 local terms energy: -151.679940 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -39.301 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: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -469.339581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.339581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.339581 (E_RNA) where: Base-Base interactions energy: -315.334 where: short stacking energy: -145.711 Base-Backbone interact. energy: -0.717 local terms energy: -153.288130 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -24.752 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: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -454.793785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.793785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.793785 (E_RNA) where: Base-Base interactions energy: -331.758 where: short stacking energy: -148.474 Base-Backbone interact. energy: -0.589 local terms energy: -122.446175 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -377.686565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.686565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.686565 (E_RNA) where: Base-Base interactions energy: -253.421 where: short stacking energy: -105.390 Base-Backbone interact. energy: -0.482 local terms energy: -123.782968 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -19.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -361.893100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.893100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.893100 (E_RNA) where: Base-Base interactions energy: -245.055 where: short stacking energy: -110.801 Base-Backbone interact. energy: -0.334 local terms energy: -116.504043 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -17.203 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: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -283.782947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.782947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.782947 (E_RNA) where: Base-Base interactions energy: -169.698 where: short stacking energy: -98.053 Base-Backbone interact. energy: -0.629 local terms energy: -113.456554 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -22.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -148.428093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.428093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.428093 (E_RNA) where: Base-Base interactions energy: -49.285 where: short stacking energy: -36.430 Base-Backbone interact. energy: -0.494 local terms energy: -98.648764 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -7.170 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: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -141.008609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.008609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.008609 (E_RNA) where: Base-Base interactions energy: -62.975 where: short stacking energy: -44.527 Base-Backbone interact. energy: 0.958 local terms energy: -78.992056 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: 8.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -542.560564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.560564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.560564 (E_RNA) where: Base-Base interactions energy: -379.378 where: short stacking energy: -151.453 Base-Backbone interact. energy: -0.312 local terms energy: -162.870963 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -510.739733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.739733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.739733 (E_RNA) where: Base-Base interactions energy: -350.033 where: short stacking energy: -153.941 Base-Backbone interact. energy: -0.165 local terms energy: -160.542108 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -503.960642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.960642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.960642 (E_RNA) where: Base-Base interactions energy: -354.597 where: short stacking energy: -153.871 Base-Backbone interact. energy: -0.619 local terms energy: -148.743860 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -480.008448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.008448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.008448 (E_RNA) where: Base-Base interactions energy: -329.304 where: short stacking energy: -152.927 Base-Backbone interact. energy: -0.225 local terms energy: -150.479447 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -431.544558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.544558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.544558 (E_RNA) where: Base-Base interactions energy: -297.037 where: short stacking energy: -125.388 Base-Backbone interact. energy: -1.008 local terms energy: -133.499947 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -364.233117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.233117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.233117 (E_RNA) where: Base-Base interactions energy: -250.693 where: short stacking energy: -102.460 Base-Backbone interact. energy: -0.734 local terms energy: -112.806003 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -16.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -362.368101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.368101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.368101 (E_RNA) where: Base-Base interactions energy: -251.392 where: short stacking energy: -101.533 Base-Backbone interact. energy: -0.879 local terms energy: -110.097505 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -17.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -325.976069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.976069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.976069 (E_RNA) where: Base-Base interactions energy: -212.972 where: short stacking energy: -104.655 Base-Backbone interact. energy: -0.878 local terms energy: -112.126101 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -157.362997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.362997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.362997 (E_RNA) where: Base-Base interactions energy: -62.539 where: short stacking energy: -58.823 Base-Backbone interact. energy: 0.205 local terms energy: -95.029553 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -2.267 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: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -147.434978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.434978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.434978 (E_RNA) where: Base-Base interactions energy: -58.857 where: short stacking energy: -47.752 Base-Backbone interact. energy: -0.494 local terms energy: -88.084445 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: 3.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -514.846840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.846840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.846840 (E_RNA) where: Base-Base interactions energy: -362.545 where: short stacking energy: -153.723 Base-Backbone interact. energy: -0.979 local terms energy: -151.322627 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -528.877410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.877410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.877410 (E_RNA) where: Base-Base interactions energy: -364.683 where: short stacking energy: -142.126 Base-Backbone interact. energy: -0.691 local terms energy: -163.503216 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -484.869764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.869764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.869764 (E_RNA) where: Base-Base interactions energy: -338.836 where: short stacking energy: -145.460 Base-Backbone interact. energy: -1.043 local terms energy: -144.991178 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -35.699 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: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -465.491358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.491358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.491358 (E_RNA) where: Base-Base interactions energy: -309.230 where: short stacking energy: -149.120 Base-Backbone interact. energy: -0.192 local terms energy: -156.069230 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -45.869 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: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -454.533033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.533033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.533033 (E_RNA) where: Base-Base interactions energy: -315.016 where: short stacking energy: -141.934 Base-Backbone interact. energy: 0.082 local terms energy: -139.599150 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -367.304320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.304320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.304320 (E_RNA) where: Base-Base interactions energy: -246.225 where: short stacking energy: -93.418 Base-Backbone interact. energy: 0.188 local terms energy: -121.267050 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -360.955230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.955230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.955230 (E_RNA) where: Base-Base interactions energy: -229.877 where: short stacking energy: -111.766 Base-Backbone interact. energy: -0.317 local terms energy: -130.761545 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -304.558522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.558522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.558522 (E_RNA) where: Base-Base interactions energy: -201.668 where: short stacking energy: -97.986 Base-Backbone interact. energy: -0.619 local terms energy: -102.270729 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -149.842208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.842208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.842208 (E_RNA) where: Base-Base interactions energy: -55.666 where: short stacking energy: -46.145 Base-Backbone interact. energy: 0.168 local terms energy: -94.344927 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -4.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -142.951698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.951698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.951698 (E_RNA) where: Base-Base interactions energy: -51.596 where: short stacking energy: -45.559 Base-Backbone interact. energy: -0.745 local terms energy: -90.610629 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -4.440 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: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -519.542959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.542959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.542959 (E_RNA) where: Base-Base interactions energy: -366.192 where: short stacking energy: -159.169 Base-Backbone interact. energy: -0.935 local terms energy: -152.416128 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -40.683 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: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -491.584385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.584385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.584385 (E_RNA) where: Base-Base interactions energy: -344.933 where: short stacking energy: -145.894 Base-Backbone interact. energy: 2.567 local terms energy: -149.218408 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -524.213347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.213347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.213347 (E_RNA) where: Base-Base interactions energy: -366.474 where: short stacking energy: -149.310 Base-Backbone interact. energy: -0.282 local terms energy: -157.457167 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -487.946715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.946715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.946715 (E_RNA) where: Base-Base interactions energy: -320.438 where: short stacking energy: -159.434 Base-Backbone interact. energy: -0.023 local terms energy: -167.485079 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -445.537814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.537814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.537814 (E_RNA) where: Base-Base interactions energy: -301.618 where: short stacking energy: -139.040 Base-Backbone interact. energy: -0.376 local terms energy: -143.543901 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -35.373 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: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -391.239966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.239966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.239966 (E_RNA) where: Base-Base interactions energy: -267.946 where: short stacking energy: -114.104 Base-Backbone interact. energy: -0.125 local terms energy: -123.169144 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -19.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -347.773710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.773710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.773710 (E_RNA) where: Base-Base interactions energy: -225.330 where: short stacking energy: -93.921 Base-Backbone interact. energy: 0.084 local terms energy: -122.528246 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -20.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -163.170891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.170891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.170891 (E_RNA) where: Base-Base interactions energy: -60.532 where: short stacking energy: -60.313 Base-Backbone interact. energy: -0.069 local terms energy: -102.569339 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -5.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -265.800704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.800704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.800704 (E_RNA) where: Base-Base interactions energy: -167.123 where: short stacking energy: -87.210 Base-Backbone interact. energy: -0.486 local terms energy: -98.192214 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -14.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -141.501077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.501077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.501077 (E_RNA) where: Base-Base interactions energy: -52.596 where: short stacking energy: -41.992 Base-Backbone interact. energy: -0.670 local terms energy: -88.235450 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: 8.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -509.169885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.169885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.169885 (E_RNA) where: Base-Base interactions energy: -355.359 where: short stacking energy: -144.821 Base-Backbone interact. energy: -1.047 local terms energy: -152.764027 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -40.686 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: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -502.635836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.635836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.635836 (E_RNA) where: Base-Base interactions energy: -349.839 where: short stacking energy: -157.182 Base-Backbone interact. energy: -1.773 local terms energy: -151.024088 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -40.514 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: 206 Temperature: 1.000000 Total energy: -524.267467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.267467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.267467 (E_RNA) where: Base-Base interactions energy: -370.552 where: short stacking energy: -143.698 Base-Backbone interact. energy: -0.962 local terms energy: -152.753612 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -477.524414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.524414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.524414 (E_RNA) where: Base-Base interactions energy: -323.253 where: short stacking energy: -144.160 Base-Backbone interact. energy: -0.631 local terms energy: -153.640492 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -445.929514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.929514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.929514 (E_RNA) where: Base-Base interactions energy: -305.023 where: short stacking energy: -143.177 Base-Backbone interact. energy: 0.544 local terms energy: -141.450604 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -35.976 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: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -357.860492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.860492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.860492 (E_RNA) where: Base-Base interactions energy: -240.199 where: short stacking energy: -110.643 Base-Backbone interact. energy: -0.235 local terms energy: -117.426682 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -19.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -377.930225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.930225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.930225 (E_RNA) where: Base-Base interactions energy: -278.775 where: short stacking energy: -115.695 Base-Backbone interact. energy: -0.288 local terms energy: -98.867337 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -4.437 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -158.753682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.753682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.753682 (E_RNA) where: Base-Base interactions energy: -62.359 where: short stacking energy: -52.588 Base-Backbone interact. energy: -0.103 local terms energy: -96.292002 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -1.761 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: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -302.164372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.164372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.164372 (E_RNA) where: Base-Base interactions energy: -194.175 where: short stacking energy: -96.024 Base-Backbone interact. energy: -1.006 local terms energy: -106.983319 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -14.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -156.569947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.569947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.569947 (E_RNA) where: Base-Base interactions energy: -63.103 where: short stacking energy: -44.990 Base-Backbone interact. energy: -1.076 local terms energy: -92.391129 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -3.796 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: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -512.091440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.091440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.091440 (E_RNA) where: Base-Base interactions energy: -358.981 where: short stacking energy: -143.225 Base-Backbone interact. energy: -0.929 local terms energy: -152.181486 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -22.492 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: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -532.045488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.045488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.045488 (E_RNA) where: Base-Base interactions energy: -375.016 where: short stacking energy: -163.750 Base-Backbone interact. energy: -0.493 local terms energy: -156.536911 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -503.601351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.601351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.601351 (E_RNA) where: Base-Base interactions energy: -354.790 where: short stacking energy: -149.798 Base-Backbone interact. energy: -2.254 local terms energy: -146.557642 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -459.904379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.904379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.904379 (E_RNA) where: Base-Base interactions energy: -307.715 where: short stacking energy: -154.467 Base-Backbone interact. energy: 0.171 local terms energy: -152.360347 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -44.650 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: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -436.998387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.998387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.998387 (E_RNA) where: Base-Base interactions energy: -300.537 where: short stacking energy: -125.495 Base-Backbone interact. energy: 0.180 local terms energy: -136.640980 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -374.090649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.090649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.090649 (E_RNA) where: Base-Base interactions energy: -247.110 where: short stacking energy: -115.241 Base-Backbone interact. energy: -0.817 local terms energy: -126.163221 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -18.412 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: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -379.981912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.981912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.981912 (E_RNA) where: Base-Base interactions energy: -249.712 where: short stacking energy: -120.272 Base-Backbone interact. energy: 0.777 local terms energy: -131.047107 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -27.965 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: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -334.969738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.969738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.969738 (E_RNA) where: Base-Base interactions energy: -219.663 where: short stacking energy: -105.285 Base-Backbone interact. energy: -0.467 local terms energy: -114.839397 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -145.505609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.505609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.505609 (E_RNA) where: Base-Base interactions energy: -49.035 where: short stacking energy: -37.969 Base-Backbone interact. energy: -0.798 local terms energy: -95.673141 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -8.461 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: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -149.789619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.789619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.789619 (E_RNA) where: Base-Base interactions energy: -58.607 where: short stacking energy: -58.607 Base-Backbone interact. energy: -0.239 local terms energy: -90.943271 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: 0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -546.129476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.129476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.129476 (E_RNA) where: Base-Base interactions energy: -370.971 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.002 local terms energy: -175.156143 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -25.682 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: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -496.807774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.807774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.807774 (E_RNA) where: Base-Base interactions energy: -346.449 where: short stacking energy: -147.844 Base-Backbone interact. energy: -0.418 local terms energy: -149.941191 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -478.499576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.499576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.499576 (E_RNA) where: Base-Base interactions energy: -329.091 where: short stacking energy: -159.295 Base-Backbone interact. energy: -0.044 local terms energy: -149.364273 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -494.281319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.281319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.281319 (E_RNA) where: Base-Base interactions energy: -343.558 where: short stacking energy: -151.939 Base-Backbone interact. energy: -0.856 local terms energy: -149.867448 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -427.189112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.189112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.189112 (E_RNA) where: Base-Base interactions energy: -291.333 where: short stacking energy: -118.918 Base-Backbone interact. energy: -0.353 local terms energy: -135.502610 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -29.722 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: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -390.156690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.156690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.156690 (E_RNA) where: Base-Base interactions energy: -260.119 where: short stacking energy: -116.942 Base-Backbone interact. energy: -3.119 local terms energy: -126.917935 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -23.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -386.052011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.052011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.052011 (E_RNA) where: Base-Base interactions energy: -247.158 where: short stacking energy: -104.959 Base-Backbone interact. energy: -0.921 local terms energy: -137.973711 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -23.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -402.248220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.248220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.248220 (E_RNA) where: Base-Base interactions energy: -273.512 where: short stacking energy: -116.094 Base-Backbone interact. energy: -1.346 local terms energy: -127.390437 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -31.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -171.967367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.967367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.967367 (E_RNA) where: Base-Base interactions energy: -61.887 where: short stacking energy: -56.016 Base-Backbone interact. energy: -0.988 local terms energy: -109.091937 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: 0.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -148.819110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.819110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.819110 (E_RNA) where: Base-Base interactions energy: -59.272 where: short stacking energy: -56.621 Base-Backbone interact. energy: 0.911 local terms energy: -90.458481 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -8.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -542.462443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.462443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.462443 (E_RNA) where: Base-Base interactions energy: -375.058 where: short stacking energy: -171.601 Base-Backbone interact. energy: -0.006 local terms energy: -167.397878 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -483.933815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.933815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.933815 (E_RNA) where: Base-Base interactions energy: -326.448 where: short stacking energy: -149.478 Base-Backbone interact. energy: -0.800 local terms energy: -156.685100 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -490.395429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.395429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.395429 (E_RNA) where: Base-Base interactions energy: -341.575 where: short stacking energy: -141.708 Base-Backbone interact. energy: -0.121 local terms energy: -148.699589 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -36.893 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: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -487.623582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.623582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.623582 (E_RNA) where: Base-Base interactions energy: -335.748 where: short stacking energy: -147.983 Base-Backbone interact. energy: -1.290 local terms energy: -150.586087 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -448.462912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.462912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.462912 (E_RNA) where: Base-Base interactions energy: -307.373 where: short stacking energy: -131.366 Base-Backbone interact. energy: -0.578 local terms energy: -140.511332 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -369.065254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.065254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.065254 (E_RNA) where: Base-Base interactions energy: -245.631 where: short stacking energy: -116.804 Base-Backbone interact. energy: -0.536 local terms energy: -122.897528 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -25.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -402.716769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.716769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.716769 (E_RNA) where: Base-Base interactions energy: -264.819 where: short stacking energy: -116.084 Base-Backbone interact. energy: -1.004 local terms energy: -136.893743 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -28.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -414.677776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.677776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.677776 (E_RNA) where: Base-Base interactions energy: -283.798 where: short stacking energy: -123.005 Base-Backbone interact. energy: -0.466 local terms energy: -130.413390 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -156.245331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.245331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.245331 (E_RNA) where: Base-Base interactions energy: -60.567 where: short stacking energy: -60.567 Base-Backbone interact. energy: 0.178 local terms energy: -95.856251 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -3.303 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: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -143.898577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.898577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.898577 (E_RNA) where: Base-Base interactions energy: -40.231 where: short stacking energy: -34.977 Base-Backbone interact. energy: -0.615 local terms energy: -103.053105 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -4.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -535.736690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.736690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.736690 (E_RNA) where: Base-Base interactions energy: -360.408 where: short stacking energy: -166.110 Base-Backbone interact. energy: -0.903 local terms energy: -174.425688 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -498.737051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.737051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.737051 (E_RNA) where: Base-Base interactions energy: -336.070 where: short stacking energy: -155.058 Base-Backbone interact. energy: 1.616 local terms energy: -164.283584 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -44.221 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: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -499.442725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.442725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.442725 (E_RNA) where: Base-Base interactions energy: -344.737 where: short stacking energy: -152.192 Base-Backbone interact. energy: -0.487 local terms energy: -154.218564 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -481.320051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.320051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.320051 (E_RNA) where: Base-Base interactions energy: -344.695 where: short stacking energy: -140.239 Base-Backbone interact. energy: -0.416 local terms energy: -136.209025 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -449.098638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.098638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.098638 (E_RNA) where: Base-Base interactions energy: -309.065 where: short stacking energy: -130.203 Base-Backbone interact. energy: -0.679 local terms energy: -139.354264 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -31.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -360.008057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.008057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.008057 (E_RNA) where: Base-Base interactions energy: -239.721 where: short stacking energy: -105.127 Base-Backbone interact. energy: -0.309 local terms energy: -119.977907 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -21.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -422.318543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.318543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.318543 (E_RNA) where: Base-Base interactions energy: -276.101 where: short stacking energy: -122.030 Base-Backbone interact. energy: -0.114 local terms energy: -146.103230 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -373.987089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.987089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.987089 (E_RNA) where: Base-Base interactions energy: -247.586 where: short stacking energy: -111.583 Base-Backbone interact. energy: 0.800 local terms energy: -127.200851 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -24.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -159.071801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.071801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.071801 (E_RNA) where: Base-Base interactions energy: -51.205 where: short stacking energy: -48.352 Base-Backbone interact. energy: -0.940 local terms energy: -106.926671 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: 0.274 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: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -134.022807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.022807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.022807 (E_RNA) where: Base-Base interactions energy: -55.717 where: short stacking energy: -44.567 Base-Backbone interact. energy: -1.015 local terms energy: -77.290094 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -1.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -542.148015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.148015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.148015 (E_RNA) where: Base-Base interactions energy: -370.914 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.674 local terms energy: -170.559473 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -50.530 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: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -513.602689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.602689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.602689 (E_RNA) where: Base-Base interactions energy: -347.280 where: short stacking energy: -155.921 Base-Backbone interact. energy: -1.311 local terms energy: -165.011950 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -44.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -494.802093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.802093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.802093 (E_RNA) where: Base-Base interactions energy: -333.583 where: short stacking energy: -157.262 Base-Backbone interact. energy: -1.418 local terms energy: -159.801138 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -470.844354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.844354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.844354 (E_RNA) where: Base-Base interactions energy: -324.809 where: short stacking energy: -119.287 Base-Backbone interact. energy: -1.614 local terms energy: -144.420985 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -436.567071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.567071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.567071 (E_RNA) where: Base-Base interactions energy: -309.773 where: short stacking energy: -126.012 Base-Backbone interact. energy: -0.427 local terms energy: -126.367094 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -437.432980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.432980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.432980 (E_RNA) where: Base-Base interactions energy: -297.060 where: short stacking energy: -135.783 Base-Backbone interact. energy: -0.439 local terms energy: -139.934167 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -335.541880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.541880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.541880 (E_RNA) where: Base-Base interactions energy: -221.196 where: short stacking energy: -106.630 Base-Backbone interact. energy: -0.384 local terms energy: -113.961047 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -23.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -328.736229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.736229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.736229 (E_RNA) where: Base-Base interactions energy: -228.711 where: short stacking energy: -109.205 Base-Backbone interact. energy: 4.695 local terms energy: -104.719971 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -9.597 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: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -163.950774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.950774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.950774 (E_RNA) where: Base-Base interactions energy: -78.310 where: short stacking energy: -77.205 Base-Backbone interact. energy: -0.820 local terms energy: -84.820823 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: 0.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -139.939115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.939115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.939115 (E_RNA) where: Base-Base interactions energy: -53.436 where: short stacking energy: -53.436 Base-Backbone interact. energy: -0.832 local terms energy: -85.670356 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -14.206 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: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -524.692475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.692475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.692475 (E_RNA) where: Base-Base interactions energy: -351.478 where: short stacking energy: -159.497 Base-Backbone interact. energy: -1.707 local terms energy: -171.507304 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -543.926116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.926116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.926116 (E_RNA) where: Base-Base interactions energy: -372.674 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.102 local terms energy: -171.149584 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -48.582 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: 212 Temperature: 1.000000 Total energy: -485.468250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.468250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.468250 (E_RNA) where: Base-Base interactions energy: -326.140 where: short stacking energy: -152.930 Base-Backbone interact. energy: -0.056 local terms energy: -159.272709 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -475.684152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.684152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.684152 (E_RNA) where: Base-Base interactions energy: -327.224 where: short stacking energy: -131.631 Base-Backbone interact. energy: -0.009 local terms energy: -148.451690 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -36.047 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: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -438.293096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.293096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.293096 (E_RNA) where: Base-Base interactions energy: -286.377 where: short stacking energy: -128.051 Base-Backbone interact. energy: -0.137 local terms energy: -151.779054 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -436.950699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.950699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.950699 (E_RNA) where: Base-Base interactions energy: -310.318 where: short stacking energy: -133.946 Base-Backbone interact. energy: 1.112 local terms energy: -127.744328 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -34.411 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: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -402.063444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.063444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.063444 (E_RNA) where: Base-Base interactions energy: -277.112 where: short stacking energy: -113.133 Base-Backbone interact. energy: 0.012 local terms energy: -124.963788 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -24.719 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: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -343.895964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.895964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.895964 (E_RNA) where: Base-Base interactions energy: -234.229 where: short stacking energy: -103.281 Base-Backbone interact. energy: -0.769 local terms energy: -108.897495 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -22.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -181.891673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.891673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.891673 (E_RNA) where: Base-Base interactions energy: -91.130 where: short stacking energy: -63.057 Base-Backbone interact. energy: 0.528 local terms energy: -91.289787 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -16.007 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: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -145.964181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.964181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.964181 (E_RNA) where: Base-Base interactions energy: -50.084 where: short stacking energy: -44.019 Base-Backbone interact. energy: -0.408 local terms energy: -95.472325 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -1.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -519.057661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.057661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.057661 (E_RNA) where: Base-Base interactions energy: -352.056 where: short stacking energy: -159.695 Base-Backbone interact. energy: 0.075 local terms energy: -167.076641 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -27.185 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: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -483.304821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.304821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.304821 (E_RNA) where: Base-Base interactions energy: -322.191 where: short stacking energy: -156.834 Base-Backbone interact. energy: -0.028 local terms energy: -161.085478 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -513.905358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.905358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.905358 (E_RNA) where: Base-Base interactions energy: -362.122 where: short stacking energy: -148.319 Base-Backbone interact. energy: -0.244 local terms energy: -151.539110 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -471.533430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.533430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.533430 (E_RNA) where: Base-Base interactions energy: -321.627 where: short stacking energy: -133.128 Base-Backbone interact. energy: -0.863 local terms energy: -149.042910 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -459.566101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.566101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.566101 (E_RNA) where: Base-Base interactions energy: -325.292 where: short stacking energy: -155.042 Base-Backbone interact. energy: -1.103 local terms energy: -133.171585 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -37.668 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: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -417.715478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.715478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.715478 (E_RNA) where: Base-Base interactions energy: -288.159 where: short stacking energy: -117.012 Base-Backbone interact. energy: -0.471 local terms energy: -129.085066 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -404.551244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.551244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.551244 (E_RNA) where: Base-Base interactions energy: -281.233 where: short stacking energy: -120.068 Base-Backbone interact. energy: -1.034 local terms energy: -122.284758 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -27.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -264.585549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.585549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.585549 (E_RNA) where: Base-Base interactions energy: -164.663 where: short stacking energy: -83.264 Base-Backbone interact. energy: 0.547 local terms energy: -100.469548 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -7.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -176.743476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.743476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.743476 (E_RNA) where: Base-Base interactions energy: -83.996 where: short stacking energy: -62.366 Base-Backbone interact. energy: -0.160 local terms energy: -92.587096 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -9.611 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: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -148.691086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.691086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.691086 (E_RNA) where: Base-Base interactions energy: -60.265 where: short stacking energy: -40.556 Base-Backbone interact. energy: -0.675 local terms energy: -87.751102 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: 1.067 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: 214 Temperature: 0.900000 Total energy: -495.522117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.522117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.522117 (E_RNA) where: Base-Base interactions energy: -331.315 where: short stacking energy: -162.292 Base-Backbone interact. energy: -0.082 local terms energy: -164.125397 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -512.286371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.286371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.286371 (E_RNA) where: Base-Base interactions energy: -348.956 where: short stacking energy: -161.370 Base-Backbone interact. energy: -0.128 local terms energy: -163.201980 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -483.484602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.484602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.484602 (E_RNA) where: Base-Base interactions energy: -336.078 where: short stacking energy: -135.024 Base-Backbone interact. energy: 0.190 local terms energy: -147.596761 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -503.336386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.336386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.336386 (E_RNA) where: Base-Base interactions energy: -341.830 where: short stacking energy: -147.583 Base-Backbone interact. energy: -0.464 local terms energy: -161.041913 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -462.942263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.942263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.942263 (E_RNA) where: Base-Base interactions energy: -316.909 where: short stacking energy: -145.905 Base-Backbone interact. energy: -0.234 local terms energy: -145.799235 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -42.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -432.315639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.315639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.315639 (E_RNA) where: Base-Base interactions energy: -293.855 where: short stacking energy: -127.234 Base-Backbone interact. energy: -1.477 local terms energy: -136.984315 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -32.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -396.468997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.468997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.468997 (E_RNA) where: Base-Base interactions energy: -278.904 where: short stacking energy: -112.770 Base-Backbone interact. energy: 0.388 local terms energy: -117.953039 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -28.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -296.847719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.847719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.847719 (E_RNA) where: Base-Base interactions energy: -191.152 where: short stacking energy: -92.350 Base-Backbone interact. energy: 0.918 local terms energy: -106.613510 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -6.573 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: 214 Temperature: 1.300000 Total energy: -147.228615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.228615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.228615 (E_RNA) where: Base-Base interactions energy: -62.235 where: short stacking energy: -56.148 Base-Backbone interact. energy: -0.347 local terms energy: -84.646223 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -0.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -152.539832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.539832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.539832 (E_RNA) where: Base-Base interactions energy: -52.777 where: short stacking energy: -39.787 Base-Backbone interact. energy: -0.068 local terms energy: -99.694157 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -3.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -502.496675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.496675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.496675 (E_RNA) where: Base-Base interactions energy: -333.675 where: short stacking energy: -161.676 Base-Backbone interact. energy: -0.237 local terms energy: -168.584207 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -496.399000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.399000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.399000 (E_RNA) where: Base-Base interactions energy: -348.099 where: short stacking energy: -146.348 Base-Backbone interact. energy: -0.929 local terms energy: -147.371287 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -497.797462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.797462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.797462 (E_RNA) where: Base-Base interactions energy: -348.902 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.025 local terms energy: -148.870471 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -513.888275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.888275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.888275 (E_RNA) where: Base-Base interactions energy: -366.067 where: short stacking energy: -138.597 Base-Backbone interact. energy: 0.353 local terms energy: -148.173478 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -36.434 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: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -456.691987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.691987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.691987 (E_RNA) where: Base-Base interactions energy: -312.867 where: short stacking energy: -144.328 Base-Backbone interact. energy: 0.560 local terms energy: -144.385394 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -428.414782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.414782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.414782 (E_RNA) where: Base-Base interactions energy: -298.966 where: short stacking energy: -125.617 Base-Backbone interact. energy: -0.420 local terms energy: -129.029300 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -441.933742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.933742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.933742 (E_RNA) where: Base-Base interactions energy: -310.863 where: short stacking energy: -124.830 Base-Backbone interact. energy: -0.680 local terms energy: -130.390527 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -36.851 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: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -283.202068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.202068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.202068 (E_RNA) where: Base-Base interactions energy: -179.785 where: short stacking energy: -95.934 Base-Backbone interact. energy: -0.279 local terms energy: -103.138963 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -18.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -147.718275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.718275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.718275 (E_RNA) where: Base-Base interactions energy: -46.989 where: short stacking energy: -46.973 Base-Backbone interact. energy: -0.643 local terms energy: -100.086525 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -1.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -138.814995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.814995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.814995 (E_RNA) where: Base-Base interactions energy: -48.799 where: short stacking energy: -44.429 Base-Backbone interact. energy: 0.326 local terms energy: -90.342254 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: 8.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -506.659467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.659467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.659467 (E_RNA) where: Base-Base interactions energy: -334.520 where: short stacking energy: -160.725 Base-Backbone interact. energy: -0.051 local terms energy: -172.088845 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -488.047865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.047865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.047865 (E_RNA) where: Base-Base interactions energy: -349.869 where: short stacking energy: -138.478 Base-Backbone interact. energy: -1.237 local terms energy: -136.941844 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -31.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -505.814563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.814563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.814563 (E_RNA) where: Base-Base interactions energy: -350.117 where: short stacking energy: -158.738 Base-Backbone interact. energy: -0.629 local terms energy: -155.068520 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -42.509 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: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -507.817180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.817180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.817180 (E_RNA) where: Base-Base interactions energy: -355.670 where: short stacking energy: -146.602 Base-Backbone interact. energy: -0.338 local terms energy: -151.809003 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -436.932461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.932461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.932461 (E_RNA) where: Base-Base interactions energy: -301.373 where: short stacking energy: -129.896 Base-Backbone interact. energy: -0.390 local terms energy: -135.169868 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -26.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -442.715321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.715321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.715321 (E_RNA) where: Base-Base interactions energy: -300.970 where: short stacking energy: -130.221 Base-Backbone interact. energy: -0.665 local terms energy: -141.080181 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -37.036 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: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -430.208638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.208638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.208638 (E_RNA) where: Base-Base interactions energy: -296.229 where: short stacking energy: -121.100 Base-Backbone interact. energy: -0.050 local terms energy: -133.929963 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -32.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -217.374071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.374071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.374071 (E_RNA) where: Base-Base interactions energy: -125.256 where: short stacking energy: -71.072 Base-Backbone interact. energy: -0.233 local terms energy: -91.885079 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -7.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -151.251742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.251742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.251742 (E_RNA) where: Base-Base interactions energy: -53.210 where: short stacking energy: -52.942 Base-Backbone interact. energy: 3.264 local terms energy: -101.305795 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -0.653 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: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -153.887782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.887782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.887782 (E_RNA) where: Base-Base interactions energy: -58.305 where: short stacking energy: -47.994 Base-Backbone interact. energy: -0.716 local terms energy: -94.867356 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -17.390 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: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -508.678518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.678518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.678518 (E_RNA) where: Base-Base interactions energy: -340.615 where: short stacking energy: -158.172 Base-Backbone interact. energy: 1.547 local terms energy: -169.610450 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -517.454943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.454943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.454943 (E_RNA) where: Base-Base interactions energy: -358.675 where: short stacking energy: -168.233 Base-Backbone interact. energy: -0.010 local terms energy: -158.770463 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -479.392011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.392011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.392011 (E_RNA) where: Base-Base interactions energy: -332.074 where: short stacking energy: -127.235 Base-Backbone interact. energy: -0.365 local terms energy: -146.953381 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -30.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -512.053104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.053104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.053104 (E_RNA) where: Base-Base interactions energy: -361.647 where: short stacking energy: -144.509 Base-Backbone interact. energy: -1.133 local terms energy: -149.272843 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -458.375070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.375070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.375070 (E_RNA) where: Base-Base interactions energy: -312.384 where: short stacking energy: -133.052 Base-Backbone interact. energy: -0.234 local terms energy: -145.757868 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -445.024491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.024491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.024491 (E_RNA) where: Base-Base interactions energy: -303.925 where: short stacking energy: -130.010 Base-Backbone interact. energy: -2.118 local terms energy: -138.980606 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -34.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -430.776801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.776801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.776801 (E_RNA) where: Base-Base interactions energy: -283.065 where: short stacking energy: -125.576 Base-Backbone interact. energy: -0.748 local terms energy: -146.963449 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -248.513889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.513889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.513889 (E_RNA) where: Base-Base interactions energy: -145.546 where: short stacking energy: -61.677 Base-Backbone interact. energy: 0.749 local terms energy: -103.716728 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -4.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -154.073560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.073560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.073560 (E_RNA) where: Base-Base interactions energy: -67.401 where: short stacking energy: -43.005 Base-Backbone interact. energy: 0.295 local terms energy: -86.967824 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: 4.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -151.538535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.538535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.538535 (E_RNA) where: Base-Base interactions energy: -61.723 where: short stacking energy: -60.281 Base-Backbone interact. energy: 0.524 local terms energy: -90.338851 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -2.660 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: 218 Temperature: 0.900000 Total energy: -518.769157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.769157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.769157 (E_RNA) where: Base-Base interactions energy: -349.107 where: short stacking energy: -168.855 Base-Backbone interact. energy: -0.959 local terms energy: -168.703879 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -43.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -515.774905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.774905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.774905 (E_RNA) where: Base-Base interactions energy: -351.534 where: short stacking energy: -153.217 Base-Backbone interact. energy: -0.723 local terms energy: -163.518413 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -531.778770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.778770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.778770 (E_RNA) where: Base-Base interactions energy: -368.533 where: short stacking energy: -151.399 Base-Backbone interact. energy: -0.208 local terms energy: -163.037127 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -44.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -480.242168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.242168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.242168 (E_RNA) where: Base-Base interactions energy: -340.043 where: short stacking energy: -128.303 Base-Backbone interact. energy: -0.646 local terms energy: -139.553603 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -443.732811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.732811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.732811 (E_RNA) where: Base-Base interactions energy: -317.602 where: short stacking energy: -134.749 Base-Backbone interact. energy: 0.142 local terms energy: -126.273173 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -422.544351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.544351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.544351 (E_RNA) where: Base-Base interactions energy: -290.642 where: short stacking energy: -123.818 Base-Backbone interact. energy: -0.476 local terms energy: -131.426630 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -32.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -432.516635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.516635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.516635 (E_RNA) where: Base-Base interactions energy: -283.268 where: short stacking energy: -140.181 Base-Backbone interact. energy: -0.027 local terms energy: -149.221483 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -39.473 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: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -269.617866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.617866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.617866 (E_RNA) where: Base-Base interactions energy: -169.371 where: short stacking energy: -62.697 Base-Backbone interact. energy: 1.877 local terms energy: -102.123791 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -1.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -175.618425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.618425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.618425 (E_RNA) where: Base-Base interactions energy: -64.053 where: short stacking energy: -62.989 Base-Backbone interact. energy: -0.223 local terms energy: -111.341589 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -12.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -134.237894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.237894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.237894 (E_RNA) where: Base-Base interactions energy: -42.191 where: short stacking energy: -31.974 Base-Backbone interact. energy: -0.404 local terms energy: -91.643490 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: 4.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -508.951633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.951633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.951633 (E_RNA) where: Base-Base interactions energy: -352.685 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.580 local terms energy: -155.686366 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -542.250660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.250660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.250660 (E_RNA) where: Base-Base interactions energy: -384.787 where: short stacking energy: -153.633 Base-Backbone interact. energy: -0.092 local terms energy: -157.371303 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -519.779359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.779359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.779359 (E_RNA) where: Base-Base interactions energy: -357.773 where: short stacking energy: -156.096 Base-Backbone interact. energy: -0.296 local terms energy: -161.710908 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -470.223812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.223812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.223812 (E_RNA) where: Base-Base interactions energy: -328.583 where: short stacking energy: -136.100 Base-Backbone interact. energy: -1.281 local terms energy: -140.359805 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -407.329731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.329731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.329731 (E_RNA) where: Base-Base interactions energy: -280.391 where: short stacking energy: -110.834 Base-Backbone interact. energy: -0.296 local terms energy: -126.643229 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -14.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -430.026627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.026627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.026627 (E_RNA) where: Base-Base interactions energy: -296.798 where: short stacking energy: -141.760 Base-Backbone interact. energy: -0.167 local terms energy: -133.061401 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -404.178985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.178985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.178985 (E_RNA) where: Base-Base interactions energy: -263.380 where: short stacking energy: -123.296 Base-Backbone interact. energy: -1.425 local terms energy: -139.373489 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -21.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -279.380167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.380167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.380167 (E_RNA) where: Base-Base interactions energy: -165.667 where: short stacking energy: -80.409 Base-Backbone interact. energy: -0.127 local terms energy: -113.585596 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -13.044 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: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -178.868381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.868381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.868381 (E_RNA) where: Base-Base interactions energy: -96.978 where: short stacking energy: -65.515 Base-Backbone interact. energy: -1.207 local terms energy: -80.683176 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -7.588 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: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -148.695878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.695878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.695878 (E_RNA) where: Base-Base interactions energy: -55.429 where: short stacking energy: -54.401 Base-Backbone interact. energy: 0.494 local terms energy: -93.760746 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -10.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -546.031388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.031388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.031388 (E_RNA) where: Base-Base interactions energy: -388.134 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.745 local terms energy: -157.153071 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -505.797923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.797923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.797923 (E_RNA) where: Base-Base interactions energy: -337.800 where: short stacking energy: -159.321 Base-Backbone interact. energy: -0.459 local terms energy: -167.538183 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -468.468668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.468668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.468668 (E_RNA) where: Base-Base interactions energy: -329.487 where: short stacking energy: -134.483 Base-Backbone interact. energy: -1.529 local terms energy: -137.452446 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -32.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -488.927920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.927920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.927920 (E_RNA) where: Base-Base interactions energy: -333.833 where: short stacking energy: -149.928 Base-Backbone interact. energy: -0.072 local terms energy: -155.022653 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -435.769148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.769148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.769148 (E_RNA) where: Base-Base interactions energy: -287.303 where: short stacking energy: -132.076 Base-Backbone interact. energy: -0.039 local terms energy: -148.427320 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -399.495953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.495953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.495953 (E_RNA) where: Base-Base interactions energy: -282.492 where: short stacking energy: -103.971 Base-Backbone interact. energy: -1.221 local terms energy: -115.782579 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -20.543 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: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -404.354221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.354221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.354221 (E_RNA) where: Base-Base interactions energy: -270.790 where: short stacking energy: -121.085 Base-Backbone interact. energy: -0.020 local terms energy: -133.544018 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -32.825 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: 220 Temperature: 1.250000 Total energy: -264.403325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.403325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.403325 (E_RNA) where: Base-Base interactions energy: -165.088 where: short stacking energy: -82.298 Base-Backbone interact. energy: 0.251 local terms energy: -99.566353 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -7.953 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: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -248.178159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.178159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.178159 (E_RNA) where: Base-Base interactions energy: -137.692 where: short stacking energy: -66.381 Base-Backbone interact. energy: -0.212 local terms energy: -110.274657 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -10.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -154.359119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.359119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.359119 (E_RNA) where: Base-Base interactions energy: -57.912 where: short stacking energy: -56.682 Base-Backbone interact. energy: -1.057 local terms energy: -95.389684 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -7.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -547.093059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.093059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.093059 (E_RNA) where: Base-Base interactions energy: -379.156 where: short stacking energy: -156.742 Base-Backbone interact. energy: 0.381 local terms energy: -168.317607 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -45.435 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: 221 Temperature: 0.950000 Total energy: -500.254844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.254844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.254844 (E_RNA) where: Base-Base interactions energy: -339.533 where: short stacking energy: -156.407 Base-Backbone interact. energy: -0.069 local terms energy: -160.652557 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -484.033245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.033245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.033245 (E_RNA) where: Base-Base interactions energy: -333.938 where: short stacking energy: -141.212 Base-Backbone interact. energy: -1.051 local terms energy: -149.045100 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -453.927910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.927910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.927910 (E_RNA) where: Base-Base interactions energy: -314.363 where: short stacking energy: -145.516 Base-Backbone interact. energy: 2.416 local terms energy: -141.980247 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -461.285690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.285690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.285690 (E_RNA) where: Base-Base interactions energy: -320.771 where: short stacking energy: -145.557 Base-Backbone interact. energy: -1.566 local terms energy: -138.948968 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -36.621 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: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -413.162549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.162549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.162549 (E_RNA) where: Base-Base interactions energy: -276.874 where: short stacking energy: -114.434 Base-Backbone interact. energy: 0.530 local terms energy: -136.817746 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -32.295 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: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -376.620243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.620243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.620243 (E_RNA) where: Base-Base interactions energy: -255.725 where: short stacking energy: -93.559 Base-Backbone interact. energy: -0.588 local terms energy: -120.306711 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -26.987 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: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -274.141503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.141503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.141503 (E_RNA) where: Base-Base interactions energy: -162.227 where: short stacking energy: -82.592 Base-Backbone interact. energy: -1.036 local terms energy: -110.878445 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -17.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -268.767136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.767136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.767136 (E_RNA) where: Base-Base interactions energy: -157.428 where: short stacking energy: -61.444 Base-Backbone interact. energy: -0.472 local terms energy: -110.866760 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -10.935 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: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -147.648214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.648214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.648214 (E_RNA) where: Base-Base interactions energy: -52.173 where: short stacking energy: -38.038 Base-Backbone interact. energy: 0.834 local terms energy: -96.309077 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -0.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -512.148405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.148405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.148405 (E_RNA) where: Base-Base interactions energy: -348.766 where: short stacking energy: -163.810 Base-Backbone interact. energy: -0.614 local terms energy: -162.768892 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -44.568 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: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -531.888965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.888965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.888965 (E_RNA) where: Base-Base interactions energy: -364.426 where: short stacking energy: -158.709 Base-Backbone interact. energy: -0.125 local terms energy: -167.338207 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -478.660721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.660721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.660721 (E_RNA) where: Base-Base interactions energy: -327.910 where: short stacking energy: -134.705 Base-Backbone interact. energy: -1.378 local terms energy: -149.372105 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -33.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -469.807281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.807281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.807281 (E_RNA) where: Base-Base interactions energy: -320.643 where: short stacking energy: -147.170 Base-Backbone interact. energy: -0.620 local terms energy: -148.544993 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -433.908084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.908084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.908084 (E_RNA) where: Base-Base interactions energy: -293.738 where: short stacking energy: -129.969 Base-Backbone interact. energy: -0.212 local terms energy: -139.957181 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -32.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -436.894719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.894719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.894719 (E_RNA) where: Base-Base interactions energy: -312.913 where: short stacking energy: -122.199 Base-Backbone interact. energy: -0.813 local terms energy: -123.168108 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -32.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -359.624027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.624027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.624027 (E_RNA) where: Base-Base interactions energy: -235.026 where: short stacking energy: -102.133 Base-Backbone interact. energy: -0.273 local terms energy: -124.324732 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -22.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -259.386305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.386305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.386305 (E_RNA) where: Base-Base interactions energy: -140.265 where: short stacking energy: -83.320 Base-Backbone interact. energy: -0.404 local terms energy: -118.717742 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -14.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -267.548324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.548324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.548324 (E_RNA) where: Base-Base interactions energy: -160.932 where: short stacking energy: -72.974 Base-Backbone interact. energy: -1.150 local terms energy: -105.466512 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -9.383 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: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -145.557356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.557356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.557356 (E_RNA) where: Base-Base interactions energy: -66.320 where: short stacking energy: -55.714 Base-Backbone interact. energy: 1.519 local terms energy: -80.756580 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -7.565 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: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -508.036547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.036547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.036547 (E_RNA) where: Base-Base interactions energy: -334.642 where: short stacking energy: -163.927 Base-Backbone interact. energy: -0.005 local terms energy: -173.389750 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -548.372784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.372784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.372784 (E_RNA) where: Base-Base interactions energy: -385.541 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.882 local terms energy: -161.950427 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -481.873740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.873740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.873740 (E_RNA) where: Base-Base interactions energy: -333.344 where: short stacking energy: -132.092 Base-Backbone interact. energy: -0.407 local terms energy: -148.122501 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -437.357432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.357432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.357432 (E_RNA) where: Base-Base interactions energy: -297.426 where: short stacking energy: -130.437 Base-Backbone interact. energy: -0.420 local terms energy: -139.511375 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -21.783 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: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -445.933040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.933040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.933040 (E_RNA) where: Base-Base interactions energy: -302.856 where: short stacking energy: -128.910 Base-Backbone interact. energy: -0.648 local terms energy: -142.428354 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -36.593 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: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -429.703981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.703981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.703981 (E_RNA) where: Base-Base interactions energy: -299.809 where: short stacking energy: -117.866 Base-Backbone interact. energy: 0.037 local terms energy: -129.932051 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -28.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -349.677110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.677110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.677110 (E_RNA) where: Base-Base interactions energy: -243.145 where: short stacking energy: -111.014 Base-Backbone interact. energy: -0.318 local terms energy: -106.213547 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -22.994 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: 223 Temperature: 1.250000 Total energy: -294.322255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.322255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.322255 (E_RNA) where: Base-Base interactions energy: -195.778 where: short stacking energy: -93.012 Base-Backbone interact. energy: 5.165 local terms energy: -103.708740 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -14.234 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: 223 Temperature: 1.300000 Total energy: -228.097254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.097254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.097254 (E_RNA) where: Base-Base interactions energy: -128.552 where: short stacking energy: -85.236 Base-Backbone interact. energy: -0.450 local terms energy: -99.094606 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -14.176 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: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -159.752332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.752332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.752332 (E_RNA) where: Base-Base interactions energy: -79.942 where: short stacking energy: -37.200 Base-Backbone interact. energy: 0.987 local terms energy: -80.797825 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: 2.081 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: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -565.977773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.977773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.977773 (E_RNA) where: Base-Base interactions energy: -406.115 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.863 local terms energy: -158.999822 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -509.107452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.107452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.107452 (E_RNA) where: Base-Base interactions energy: -339.884 where: short stacking energy: -160.383 Base-Backbone interact. energy: -0.205 local terms energy: -169.018306 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -463.174737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.174737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.174737 (E_RNA) where: Base-Base interactions energy: -309.133 where: short stacking energy: -144.214 Base-Backbone interact. energy: -0.315 local terms energy: -153.727299 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -473.001948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.001948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.001948 (E_RNA) where: Base-Base interactions energy: -339.624 where: short stacking energy: -131.471 Base-Backbone interact. energy: -0.238 local terms energy: -133.140475 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -31.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -426.428592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.428592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.428592 (E_RNA) where: Base-Base interactions energy: -302.782 where: short stacking energy: -134.513 Base-Backbone interact. energy: -0.153 local terms energy: -123.493038 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -30.486 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: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -427.420819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.420819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.420819 (E_RNA) where: Base-Base interactions energy: -308.928 where: short stacking energy: -125.526 Base-Backbone interact. energy: -0.154 local terms energy: -118.339235 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -33.698 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: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -361.214498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.214498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.214498 (E_RNA) where: Base-Base interactions energy: -236.576 where: short stacking energy: -109.358 Base-Backbone interact. energy: -1.176 local terms energy: -123.462725 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -300.278192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.278192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.278192 (E_RNA) where: Base-Base interactions energy: -184.373 where: short stacking energy: -97.367 Base-Backbone interact. energy: -0.438 local terms energy: -115.467436 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -18.291 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: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -172.259326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.259326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.259326 (E_RNA) where: Base-Base interactions energy: -78.564 where: short stacking energy: -52.938 Base-Backbone interact. energy: -1.322 local terms energy: -92.372434 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: 1.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -207.090323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.090323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.090323 (E_RNA) where: Base-Base interactions energy: -94.594 where: short stacking energy: -60.933 Base-Backbone interact. energy: -0.232 local terms energy: -112.264268 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -14.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -542.548463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.548463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.548463 (E_RNA) where: Base-Base interactions energy: -389.698 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.383 local terms energy: -152.467044 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -465.459306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.459306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.459306 (E_RNA) where: Base-Base interactions energy: -328.036 where: short stacking energy: -153.606 Base-Backbone interact. energy: -0.124 local terms energy: -137.298945 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -475.488046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.488046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.488046 (E_RNA) where: Base-Base interactions energy: -312.960 where: short stacking energy: -156.997 Base-Backbone interact. energy: -0.673 local terms energy: -161.855032 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -477.787651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.787651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.787651 (E_RNA) where: Base-Base interactions energy: -329.812 where: short stacking energy: -138.096 Base-Backbone interact. energy: -1.313 local terms energy: -146.662634 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -23.614 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: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -420.006042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.006042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.006042 (E_RNA) where: Base-Base interactions energy: -273.942 where: short stacking energy: -119.899 Base-Backbone interact. energy: 0.032 local terms energy: -146.096723 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -28.691 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: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -448.036618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.036618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.036618 (E_RNA) where: Base-Base interactions energy: -296.964 where: short stacking energy: -123.191 Base-Backbone interact. energy: 0.696 local terms energy: -151.768806 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -369.219277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.219277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.219277 (E_RNA) where: Base-Base interactions energy: -242.839 where: short stacking energy: -108.766 Base-Backbone interact. energy: -2.051 local terms energy: -124.329159 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -22.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -287.504504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.504504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.504504 (E_RNA) where: Base-Base interactions energy: -189.309 where: short stacking energy: -80.221 Base-Backbone interact. energy: 0.616 local terms energy: -98.810675 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -8.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -173.046473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.046473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.046473 (E_RNA) where: Base-Base interactions energy: -80.950 where: short stacking energy: -52.987 Base-Backbone interact. energy: 0.853 local terms energy: -92.949797 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -0.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -136.405319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.405319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.405319 (E_RNA) where: Base-Base interactions energy: -63.966 where: short stacking energy: -48.663 Base-Backbone interact. energy: -0.534 local terms energy: -71.904866 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -6.168 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: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -542.784946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.784946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.784946 (E_RNA) where: Base-Base interactions energy: -382.199 where: short stacking energy: -173.028 Base-Backbone interact. energy: -0.653 local terms energy: -159.933359 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -468.883241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.883241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.883241 (E_RNA) where: Base-Base interactions energy: -315.424 where: short stacking energy: -131.335 Base-Backbone interact. energy: -1.165 local terms energy: -152.294079 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -473.184239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.184239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.184239 (E_RNA) where: Base-Base interactions energy: -306.796 where: short stacking energy: -147.037 Base-Backbone interact. energy: -0.070 local terms energy: -166.318555 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -479.893017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.893017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.893017 (E_RNA) where: Base-Base interactions energy: -332.488 where: short stacking energy: -129.632 Base-Backbone interact. energy: -0.979 local terms energy: -146.426128 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -30.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -439.778258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.778258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.778258 (E_RNA) where: Base-Base interactions energy: -307.076 where: short stacking energy: -135.937 Base-Backbone interact. energy: -0.570 local terms energy: -132.131493 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -445.715565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.715565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.715565 (E_RNA) where: Base-Base interactions energy: -301.054 where: short stacking energy: -121.742 Base-Backbone interact. energy: -0.412 local terms energy: -144.249240 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -372.517477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.517477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.517477 (E_RNA) where: Base-Base interactions energy: -254.091 where: short stacking energy: -106.073 Base-Backbone interact. energy: -0.222 local terms energy: -118.204782 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -24.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -295.432069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.432069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.432069 (E_RNA) where: Base-Base interactions energy: -181.429 where: short stacking energy: -86.575 Base-Backbone interact. energy: -0.374 local terms energy: -113.628750 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -14.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -168.157897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.157897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.157897 (E_RNA) where: Base-Base interactions energy: -71.136 where: short stacking energy: -61.159 Base-Backbone interact. energy: 1.869 local terms energy: -98.890968 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -6.825 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: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -168.303318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.303318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.303318 (E_RNA) where: Base-Base interactions energy: -72.679 where: short stacking energy: -56.757 Base-Backbone interact. energy: -1.656 local terms energy: -93.968261 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -7.168 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: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -550.806939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.806939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.806939 (E_RNA) where: Base-Base interactions energy: -384.188 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.118 local terms energy: -166.501319 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -484.281192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.281192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.281192 (E_RNA) where: Base-Base interactions energy: -322.537 where: short stacking energy: -161.528 Base-Backbone interact. energy: -0.290 local terms energy: -161.454186 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -43.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -433.728112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.728112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.728112 (E_RNA) where: Base-Base interactions energy: -300.939 where: short stacking energy: -117.044 Base-Backbone interact. energy: 2.408 local terms energy: -135.197138 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -25.699 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: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -464.513373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.513373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.513373 (E_RNA) where: Base-Base interactions energy: -319.695 where: short stacking energy: -121.169 Base-Backbone interact. energy: -2.124 local terms energy: -142.694873 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -31.687 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: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -430.685794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.685794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.685794 (E_RNA) where: Base-Base interactions energy: -293.522 where: short stacking energy: -134.155 Base-Backbone interact. energy: -0.181 local terms energy: -136.982570 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -427.132269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.132269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.132269 (E_RNA) where: Base-Base interactions energy: -288.410 where: short stacking energy: -126.958 Base-Backbone interact. energy: -0.024 local terms energy: -138.698806 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -346.633859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.633859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.633859 (E_RNA) where: Base-Base interactions energy: -231.848 where: short stacking energy: -91.298 Base-Backbone interact. energy: -0.372 local terms energy: -114.414277 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -13.643 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: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -283.487161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.487161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.487161 (E_RNA) where: Base-Base interactions energy: -175.661 where: short stacking energy: -88.199 Base-Backbone interact. energy: -0.848 local terms energy: -106.978475 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -10.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -170.505975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.505975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.505975 (E_RNA) where: Base-Base interactions energy: -83.586 where: short stacking energy: -46.669 Base-Backbone interact. energy: 2.022 local terms energy: -88.941284 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -149.791722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.791722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.791722 (E_RNA) where: Base-Base interactions energy: -67.053 where: short stacking energy: -46.091 Base-Backbone interact. energy: 1.802 local terms energy: -84.540018 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -4.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -540.645116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.645116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.645116 (E_RNA) where: Base-Base interactions energy: -368.286 where: short stacking energy: -141.318 Base-Backbone interact. energy: -1.598 local terms energy: -170.760826 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -477.880091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.880091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.880091 (E_RNA) where: Base-Base interactions energy: -317.600 where: short stacking energy: -134.495 Base-Backbone interact. energy: -0.543 local terms energy: -159.737261 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -442.295557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.295557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.295557 (E_RNA) where: Base-Base interactions energy: -309.915 where: short stacking energy: -127.945 Base-Backbone interact. energy: -1.379 local terms energy: -131.000951 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -28.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -438.761004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.761004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.761004 (E_RNA) where: Base-Base interactions energy: -305.401 where: short stacking energy: -137.374 Base-Backbone interact. energy: -0.181 local terms energy: -133.178435 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -438.354866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.354866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.354866 (E_RNA) where: Base-Base interactions energy: -301.833 where: short stacking energy: -129.035 Base-Backbone interact. energy: -0.386 local terms energy: -136.135917 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -406.122357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.122357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.122357 (E_RNA) where: Base-Base interactions energy: -274.008 where: short stacking energy: -120.782 Base-Backbone interact. energy: -0.917 local terms energy: -131.197007 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -25.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -357.502577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.502577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.502577 (E_RNA) where: Base-Base interactions energy: -247.516 where: short stacking energy: -110.501 Base-Backbone interact. energy: -0.482 local terms energy: -109.504136 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -18.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -288.592742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.592742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.592742 (E_RNA) where: Base-Base interactions energy: -183.150 where: short stacking energy: -81.233 Base-Backbone interact. energy: -0.217 local terms energy: -105.225584 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -10.720 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: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -144.912989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.912989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.912989 (E_RNA) where: Base-Base interactions energy: -55.883 where: short stacking energy: -41.782 Base-Backbone interact. energy: -0.100 local terms energy: -88.930287 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: 9.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -137.811577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.811577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.811577 (E_RNA) where: Base-Base interactions energy: -46.470 where: short stacking energy: -33.395 Base-Backbone interact. energy: 2.458 local terms energy: -93.799976 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -5.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -551.900497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.900497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.900497 (E_RNA) where: Base-Base interactions energy: -393.797 where: short stacking energy: -161.098 Base-Backbone interact. energy: -0.478 local terms energy: -157.625211 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -43.696 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: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -484.473249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.473249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.473249 (E_RNA) where: Base-Base interactions energy: -332.600 where: short stacking energy: -155.304 Base-Backbone interact. energy: -0.413 local terms energy: -151.461217 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -44.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -468.537681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.537681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.537681 (E_RNA) where: Base-Base interactions energy: -329.636 where: short stacking energy: -134.282 Base-Backbone interact. energy: -1.839 local terms energy: -137.062457 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -34.448 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: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -474.635665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.635665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.635665 (E_RNA) where: Base-Base interactions energy: -323.459 where: short stacking energy: -150.471 Base-Backbone interact. energy: -0.073 local terms energy: -151.103814 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -44.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -425.534751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.534751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.534751 (E_RNA) where: Base-Base interactions energy: -289.646 where: short stacking energy: -119.859 Base-Backbone interact. energy: 0.276 local terms energy: -136.164546 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -29.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -415.277541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.277541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.277541 (E_RNA) where: Base-Base interactions energy: -296.890 where: short stacking energy: -125.996 Base-Backbone interact. energy: 0.154 local terms energy: -118.541184 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -29.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -382.195565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.195565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.195565 (E_RNA) where: Base-Base interactions energy: -257.949 where: short stacking energy: -117.537 Base-Backbone interact. energy: 0.464 local terms energy: -124.710687 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -24.133 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: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -281.528366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.528366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.528366 (E_RNA) where: Base-Base interactions energy: -159.196 where: short stacking energy: -74.667 Base-Backbone interact. energy: -1.078 local terms energy: -121.255026 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -14.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -158.577876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.577876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.577876 (E_RNA) where: Base-Base interactions energy: -60.818 where: short stacking energy: -56.950 Base-Backbone interact. energy: 0.435 local terms energy: -98.195164 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -6.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -160.515457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.515457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.515457 (E_RNA) where: Base-Base interactions energy: -70.139 where: short stacking energy: -34.531 Base-Backbone interact. energy: -0.306 local terms energy: -90.070828 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: 5.186 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: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -495.659038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.659038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.659038 (E_RNA) where: Base-Base interactions energy: -335.945 where: short stacking energy: -159.058 Base-Backbone interact. energy: -0.159 local terms energy: -159.554553 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -539.601102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.601102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.601102 (E_RNA) where: Base-Base interactions energy: -375.649 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.143 local terms energy: -163.809818 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -471.987928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.987928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.987928 (E_RNA) where: Base-Base interactions energy: -324.134 where: short stacking energy: -154.282 Base-Backbone interact. energy: -0.110 local terms energy: -147.743485 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -464.364203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.364203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.364203 (E_RNA) where: Base-Base interactions energy: -327.902 where: short stacking energy: -124.726 Base-Backbone interact. energy: 3.474 local terms energy: -139.935839 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -27.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -437.992121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.992121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.992121 (E_RNA) where: Base-Base interactions energy: -303.763 where: short stacking energy: -133.037 Base-Backbone interact. energy: -0.584 local terms energy: -133.645550 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -30.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -416.809389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.809389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.809389 (E_RNA) where: Base-Base interactions energy: -287.484 where: short stacking energy: -120.948 Base-Backbone interact. energy: -1.720 local terms energy: -127.605579 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -31.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -366.809048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.809048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.809048 (E_RNA) where: Base-Base interactions energy: -249.933 where: short stacking energy: -111.476 Base-Backbone interact. energy: -1.359 local terms energy: -115.517267 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -16.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -287.968501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.968501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.968501 (E_RNA) where: Base-Base interactions energy: -164.616 where: short stacking energy: -71.367 Base-Backbone interact. energy: -0.910 local terms energy: -122.442787 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -14.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -159.081578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.081578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.081578 (E_RNA) where: Base-Base interactions energy: -72.638 where: short stacking energy: -49.587 Base-Backbone interact. energy: 2.432 local terms energy: -88.875377 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -1.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -163.698882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.698882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.698882 (E_RNA) where: Base-Base interactions energy: -78.186 where: short stacking energy: -77.130 Base-Backbone interact. energy: 3.420 local terms energy: -88.932122 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -7.438 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: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -509.157751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.157751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.157751 (E_RNA) where: Base-Base interactions energy: -339.740 where: short stacking energy: -167.549 Base-Backbone interact. energy: -0.890 local terms energy: -168.527905 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -533.452636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.452636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.452636 (E_RNA) where: Base-Base interactions energy: -371.841 where: short stacking energy: -156.183 Base-Backbone interact. energy: -0.932 local terms energy: -160.680020 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -486.286096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.286096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.286096 (E_RNA) where: Base-Base interactions energy: -326.705 where: short stacking energy: -146.910 Base-Backbone interact. energy: -0.099 local terms energy: -159.482146 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -469.115755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.115755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.115755 (E_RNA) where: Base-Base interactions energy: -319.877 where: short stacking energy: -114.018 Base-Backbone interact. energy: -1.360 local terms energy: -147.878059 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -28.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -431.418278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.418278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.418278 (E_RNA) where: Base-Base interactions energy: -290.697 where: short stacking energy: -123.737 Base-Backbone interact. energy: -1.726 local terms energy: -138.994966 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -408.054424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.054424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.054424 (E_RNA) where: Base-Base interactions energy: -285.598 where: short stacking energy: -129.102 Base-Backbone interact. energy: -0.715 local terms energy: -121.741445 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -32.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -359.748489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.748489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.748489 (E_RNA) where: Base-Base interactions energy: -237.598 where: short stacking energy: -108.810 Base-Backbone interact. energy: -0.859 local terms energy: -121.291932 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -16.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -287.146356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.146356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.146356 (E_RNA) where: Base-Base interactions energy: -177.756 where: short stacking energy: -83.333 Base-Backbone interact. energy: -0.489 local terms energy: -108.901985 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -159.471107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.471107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.471107 (E_RNA) where: Base-Base interactions energy: -64.972 where: short stacking energy: -50.024 Base-Backbone interact. energy: 1.757 local terms energy: -96.256484 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -2.477 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: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -165.922170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.922170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.922170 (E_RNA) where: Base-Base interactions energy: -74.353 where: short stacking energy: -52.357 Base-Backbone interact. energy: 2.309 local terms energy: -93.877266 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -3.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -537.126585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.126585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.126585 (E_RNA) where: Base-Base interactions energy: -385.235 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.747 local terms energy: -151.144178 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -491.577873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.577873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.577873 (E_RNA) where: Base-Base interactions energy: -325.807 where: short stacking energy: -150.942 Base-Backbone interact. energy: -0.058 local terms energy: -165.713322 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -493.505497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.505497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.505497 (E_RNA) where: Base-Base interactions energy: -343.722 where: short stacking energy: -139.327 Base-Backbone interact. energy: -0.502 local terms energy: -149.281264 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -465.025721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.025721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.025721 (E_RNA) where: Base-Base interactions energy: -316.651 where: short stacking energy: -141.371 Base-Backbone interact. energy: -1.035 local terms energy: -147.339362 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -477.192413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.192413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.192413 (E_RNA) where: Base-Base interactions energy: -333.841 where: short stacking energy: -135.044 Base-Backbone interact. energy: 0.101 local terms energy: -143.453110 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -403.190808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.190808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.190808 (E_RNA) where: Base-Base interactions energy: -280.398 where: short stacking energy: -128.560 Base-Backbone interact. energy: -0.198 local terms energy: -122.594394 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -390.190903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.190903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.190903 (E_RNA) where: Base-Base interactions energy: -283.640 where: short stacking energy: -127.699 Base-Backbone interact. energy: -1.327 local terms energy: -105.223443 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -25.246 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: 232 Temperature: 1.250000 Total energy: -288.257854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.257854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.257854 (E_RNA) where: Base-Base interactions energy: -182.200 where: short stacking energy: -90.117 Base-Backbone interact. energy: -0.307 local terms energy: -105.750578 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -12.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -165.757566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.757566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.757566 (E_RNA) where: Base-Base interactions energy: -66.407 where: short stacking energy: -61.134 Base-Backbone interact. energy: -0.662 local terms energy: -98.688764 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -14.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -140.920502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.920502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.920502 (E_RNA) where: Base-Base interactions energy: -57.404 where: short stacking energy: -49.289 Base-Backbone interact. energy: 1.976 local terms energy: -85.491800 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -2.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -539.306109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.306109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.306109 (E_RNA) where: Base-Base interactions energy: -373.233 where: short stacking energy: -156.315 Base-Backbone interact. energy: -0.208 local terms energy: -165.864299 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -45.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -513.658461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.658461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.658461 (E_RNA) where: Base-Base interactions energy: -372.065 where: short stacking energy: -147.737 Base-Backbone interact. energy: -1.469 local terms energy: -140.124208 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -478.338684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.338684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.338684 (E_RNA) where: Base-Base interactions energy: -327.477 where: short stacking energy: -149.729 Base-Backbone interact. energy: -0.048 local terms energy: -150.813679 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -42.934 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: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -472.823854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.823854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.823854 (E_RNA) where: Base-Base interactions energy: -324.578 where: short stacking energy: -148.062 Base-Backbone interact. energy: -0.718 local terms energy: -147.528130 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -457.015615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.015615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.015615 (E_RNA) where: Base-Base interactions energy: -300.153 where: short stacking energy: -137.232 Base-Backbone interact. energy: -0.458 local terms energy: -156.404350 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -43.584 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: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -402.133728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.133728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.133728 (E_RNA) where: Base-Base interactions energy: -275.971 where: short stacking energy: -106.395 Base-Backbone interact. energy: -0.882 local terms energy: -125.280452 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -22.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -391.052657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.052657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.052657 (E_RNA) where: Base-Base interactions energy: -278.275 where: short stacking energy: -108.659 Base-Backbone interact. energy: -0.507 local terms energy: -112.270957 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -22.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -295.093014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.093014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.093014 (E_RNA) where: Base-Base interactions energy: -180.064 where: short stacking energy: -93.664 Base-Backbone interact. energy: -0.150 local terms energy: -114.878980 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -21.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -156.922242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.922242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.922242 (E_RNA) where: Base-Base interactions energy: -62.769 where: short stacking energy: -52.765 Base-Backbone interact. energy: 0.129 local terms energy: -94.281701 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -4.999 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: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -147.936263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.936263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.936263 (E_RNA) where: Base-Base interactions energy: -48.734 where: short stacking energy: -48.734 Base-Backbone interact. energy: -0.370 local terms energy: -98.831964 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -1.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -507.386910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.386910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.386910 (E_RNA) where: Base-Base interactions energy: -349.535 where: short stacking energy: -137.156 Base-Backbone interact. energy: -0.762 local terms energy: -157.090497 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -533.710592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.710592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.710592 (E_RNA) where: Base-Base interactions energy: -369.207 where: short stacking energy: -157.411 Base-Backbone interact. energy: -0.081 local terms energy: -164.423098 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -48.624 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: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -482.655797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.655797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.655797 (E_RNA) where: Base-Base interactions energy: -328.048 where: short stacking energy: -163.763 Base-Backbone interact. energy: -0.022 local terms energy: -154.585030 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -45.675 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: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -479.950110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.950110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.950110 (E_RNA) where: Base-Base interactions energy: -331.064 where: short stacking energy: -146.921 Base-Backbone interact. energy: 0.345 local terms energy: -149.230596 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -467.620304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.620304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.620304 (E_RNA) where: Base-Base interactions energy: -320.924 where: short stacking energy: -151.728 Base-Backbone interact. energy: -0.068 local terms energy: -146.629008 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -373.726050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.726050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.726050 (E_RNA) where: Base-Base interactions energy: -244.896 where: short stacking energy: -99.377 Base-Backbone interact. energy: -0.485 local terms energy: -128.345153 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -20.928 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: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -396.548077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.548077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.548077 (E_RNA) where: Base-Base interactions energy: -279.387 where: short stacking energy: -123.012 Base-Backbone interact. energy: -0.632 local terms energy: -116.528821 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -28.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -279.466500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.466500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.466500 (E_RNA) where: Base-Base interactions energy: -171.869 where: short stacking energy: -100.154 Base-Backbone interact. energy: -0.410 local terms energy: -107.187700 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -11.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -148.443481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.443481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.443481 (E_RNA) where: Base-Base interactions energy: -66.172 where: short stacking energy: -34.858 Base-Backbone interact. energy: 0.089 local terms energy: -82.360308 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -3.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -160.367792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.367792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.367792 (E_RNA) where: Base-Base interactions energy: -61.596 where: short stacking energy: -54.103 Base-Backbone interact. energy: -0.962 local terms energy: -97.809813 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: 2.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -508.497508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.497508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.497508 (E_RNA) where: Base-Base interactions energy: -345.279 where: short stacking energy: -138.833 Base-Backbone interact. energy: -0.908 local terms energy: -162.310888 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -533.527869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.527869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.527869 (E_RNA) where: Base-Base interactions energy: -366.506 where: short stacking energy: -155.330 Base-Backbone interact. energy: -0.109 local terms energy: -166.913180 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -488.893704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.893704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.893704 (E_RNA) where: Base-Base interactions energy: -330.399 where: short stacking energy: -157.536 Base-Backbone interact. energy: -0.270 local terms energy: -158.224741 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -484.045113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.045113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.045113 (E_RNA) where: Base-Base interactions energy: -334.654 where: short stacking energy: -141.759 Base-Backbone interact. energy: -0.769 local terms energy: -148.622248 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -433.761609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.761609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.761609 (E_RNA) where: Base-Base interactions energy: -306.338 where: short stacking energy: -126.090 Base-Backbone interact. energy: -0.356 local terms energy: -127.067362 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -17.409 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: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -410.518921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.518921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.518921 (E_RNA) where: Base-Base interactions energy: -273.362 where: short stacking energy: -117.713 Base-Backbone interact. energy: -0.403 local terms energy: -136.753493 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -20.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -359.819610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.819610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.819610 (E_RNA) where: Base-Base interactions energy: -239.801 where: short stacking energy: -105.135 Base-Backbone interact. energy: -0.736 local terms energy: -119.282023 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -20.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -269.287589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.287589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.287589 (E_RNA) where: Base-Base interactions energy: -161.687 where: short stacking energy: -75.019 Base-Backbone interact. energy: 0.153 local terms energy: -107.753576 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -11.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -150.360999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.360999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.360999 (E_RNA) where: Base-Base interactions energy: -55.311 where: short stacking energy: -43.311 Base-Backbone interact. energy: -0.528 local terms energy: -94.522231 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: 2.832 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: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -148.594949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.594949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.594949 (E_RNA) where: Base-Base interactions energy: -67.197 where: short stacking energy: -54.380 Base-Backbone interact. energy: -0.801 local terms energy: -80.596729 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -5.820 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: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -545.368804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.368804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.368804 (E_RNA) where: Base-Base interactions energy: -381.616 where: short stacking energy: -156.901 Base-Backbone interact. energy: 0.108 local terms energy: -163.860468 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -45.728 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: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -501.367205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.367205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.367205 (E_RNA) where: Base-Base interactions energy: -359.223 where: short stacking energy: -156.237 Base-Backbone interact. energy: -1.962 local terms energy: -140.181975 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -34.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -474.835169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.835169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.835169 (E_RNA) where: Base-Base interactions energy: -326.249 where: short stacking energy: -137.630 Base-Backbone interact. energy: -0.226 local terms energy: -148.360182 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -473.775495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.775495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.775495 (E_RNA) where: Base-Base interactions energy: -308.659 where: short stacking energy: -152.322 Base-Backbone interact. energy: -0.260 local terms energy: -164.856639 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -42.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -421.786321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.786321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.786321 (E_RNA) where: Base-Base interactions energy: -303.410 where: short stacking energy: -134.816 Base-Backbone interact. energy: -1.379 local terms energy: -116.997445 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -15.435 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: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -431.468657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.468657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.468657 (E_RNA) where: Base-Base interactions energy: -297.757 where: short stacking energy: -128.478 Base-Backbone interact. energy: -0.792 local terms energy: -132.919731 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -328.398693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.398693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.398693 (E_RNA) where: Base-Base interactions energy: -227.245 where: short stacking energy: -98.570 Base-Backbone interact. energy: -0.566 local terms energy: -100.587429 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -13.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -278.742560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.742560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.742560 (E_RNA) where: Base-Base interactions energy: -174.824 where: short stacking energy: -78.963 Base-Backbone interact. energy: -0.506 local terms energy: -103.413141 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -12.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -143.746161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.746161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.746161 (E_RNA) where: Base-Base interactions energy: -54.699 where: short stacking energy: -52.040 Base-Backbone interact. energy: -0.054 local terms energy: -88.993306 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: 2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -149.613430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.613430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.613430 (E_RNA) where: Base-Base interactions energy: -59.653 where: short stacking energy: -52.280 Base-Backbone interact. energy: 1.810 local terms energy: -91.769734 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -2.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -543.965574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.965574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.965574 (E_RNA) where: Base-Base interactions energy: -379.993 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.036 local terms energy: -163.936474 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -48.361 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: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -476.162280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.162280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.162280 (E_RNA) where: Base-Base interactions energy: -326.259 where: short stacking energy: -138.863 Base-Backbone interact. energy: -0.613 local terms energy: -149.290559 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -485.080941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.080941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.080941 (E_RNA) where: Base-Base interactions energy: -338.995 where: short stacking energy: -147.237 Base-Backbone interact. energy: -0.795 local terms energy: -145.291053 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -467.888890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.888890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.888890 (E_RNA) where: Base-Base interactions energy: -318.901 where: short stacking energy: -142.610 Base-Backbone interact. energy: -0.316 local terms energy: -148.671936 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -41.447 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: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -432.129303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.129303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.129303 (E_RNA) where: Base-Base interactions energy: -311.081 where: short stacking energy: -138.937 Base-Backbone interact. energy: -1.035 local terms energy: -120.013727 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -437.818698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.818698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.818698 (E_RNA) where: Base-Base interactions energy: -299.784 where: short stacking energy: -147.392 Base-Backbone interact. energy: -0.122 local terms energy: -137.912581 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -343.590312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.590312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.590312 (E_RNA) where: Base-Base interactions energy: -226.874 where: short stacking energy: -97.163 Base-Backbone interact. energy: -0.853 local terms energy: -115.862487 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -14.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -287.288176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.288176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.288176 (E_RNA) where: Base-Base interactions energy: -164.647 where: short stacking energy: -79.923 Base-Backbone interact. energy: -0.687 local terms energy: -121.954733 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -16.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -157.032295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.032295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.032295 (E_RNA) where: Base-Base interactions energy: -56.349 where: short stacking energy: -43.868 Base-Backbone interact. energy: -0.355 local terms energy: -100.327974 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: 0.212 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: 237 Temperature: 1.350000 Total energy: -153.918114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.918114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.918114 (E_RNA) where: Base-Base interactions energy: -55.191 where: short stacking energy: -46.552 Base-Backbone interact. energy: -0.367 local terms energy: -98.359565 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -6.654 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: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -545.133689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.133689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.133689 (E_RNA) where: Base-Base interactions energy: -375.707 where: short stacking energy: -152.993 Base-Backbone interact. energy: -0.267 local terms energy: -169.159568 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -489.165579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.165579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.165579 (E_RNA) where: Base-Base interactions energy: -351.194 where: short stacking energy: -151.815 Base-Backbone interact. energy: -0.901 local terms energy: -137.070602 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -464.500839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.500839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.500839 (E_RNA) where: Base-Base interactions energy: -322.940 where: short stacking energy: -141.872 Base-Backbone interact. energy: 0.454 local terms energy: -142.014488 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -467.545788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.545788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.545788 (E_RNA) where: Base-Base interactions energy: -316.196 where: short stacking energy: -142.032 Base-Backbone interact. energy: 0.524 local terms energy: -151.874217 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -456.521211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.521211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.521211 (E_RNA) where: Base-Base interactions energy: -308.341 where: short stacking energy: -147.295 Base-Backbone interact. energy: -1.237 local terms energy: -146.943300 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -425.728788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.728788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.728788 (E_RNA) where: Base-Base interactions energy: -290.602 where: short stacking energy: -127.885 Base-Backbone interact. energy: -0.666 local terms energy: -134.461039 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -21.788 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: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -367.860407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.860407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.860407 (E_RNA) where: Base-Base interactions energy: -247.979 where: short stacking energy: -105.786 Base-Backbone interact. energy: -0.059 local terms energy: -119.822999 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -19.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -282.476807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.476807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.476807 (E_RNA) where: Base-Base interactions energy: -183.485 where: short stacking energy: -94.073 Base-Backbone interact. energy: -0.316 local terms energy: -98.676250 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -12.501 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -15.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -156.777884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.777884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.777884 (E_RNA) where: Base-Base interactions energy: -62.875 where: short stacking energy: -61.502 Base-Backbone interact. energy: -0.409 local terms energy: -93.494226 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -3.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -149.660754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.660754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.660754 (E_RNA) where: Base-Base interactions energy: -60.836 where: short stacking energy: -47.920 Base-Backbone interact. energy: -0.158 local terms energy: -88.666732 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -6.481 tors. eta vs tors. theta energy: -5.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -541.625305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.625305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.625305 (E_RNA) where: Base-Base interactions energy: -384.157 where: short stacking energy: -161.629 Base-Backbone interact. energy: -0.646 local terms energy: -156.821871 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -46.582 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: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -497.821102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.821102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.821102 (E_RNA) where: Base-Base interactions energy: -351.015 where: short stacking energy: -152.415 Base-Backbone interact. energy: 0.172 local terms energy: -146.978079 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -35.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -483.884227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.884227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.884227 (E_RNA) where: Base-Base interactions energy: -332.613 where: short stacking energy: -132.673 Base-Backbone interact. energy: -0.312 local terms energy: -150.960145 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -32.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -466.132513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.132513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.132513 (E_RNA) where: Base-Base interactions energy: -309.302 where: short stacking energy: -154.643 Base-Backbone interact. energy: 0.262 local terms energy: -157.092338 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -463.259822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.259822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.259822 (E_RNA) where: Base-Base interactions energy: -305.617 where: short stacking energy: -147.866 Base-Backbone interact. energy: -0.079 local terms energy: -157.564122 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -431.787382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.787382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.787382 (E_RNA) where: Base-Base interactions energy: -297.519 where: short stacking energy: -122.866 Base-Backbone interact. energy: -0.442 local terms energy: -133.826289 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -26.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -389.869542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.869542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.869542 (E_RNA) where: Base-Base interactions energy: -270.926 where: short stacking energy: -99.750 Base-Backbone interact. energy: 1.579 local terms energy: -120.522356 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -16.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -295.456613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.456613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.456613 (E_RNA) where: Base-Base interactions energy: -176.170 where: short stacking energy: -79.746 Base-Backbone interact. energy: -0.239 local terms energy: -119.047251 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -16.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -161.535162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.535162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.535162 (E_RNA) where: Base-Base interactions energy: -54.801 where: short stacking energy: -47.021 Base-Backbone interact. energy: -0.453 local terms energy: -106.281470 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -6.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -167.226478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.226478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.226478 (E_RNA) where: Base-Base interactions energy: -76.056 where: short stacking energy: -58.206 Base-Backbone interact. energy: -0.471 local terms energy: -90.699628 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -9.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -544.360711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.360711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.360711 (E_RNA) where: Base-Base interactions energy: -384.477 where: short stacking energy: -154.672 Base-Backbone interact. energy: -0.375 local terms energy: -159.509279 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -502.777552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.777552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.777552 (E_RNA) where: Base-Base interactions energy: -344.903 where: short stacking energy: -148.650 Base-Backbone interact. energy: -0.584 local terms energy: -157.290798 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -482.209071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.209071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.209071 (E_RNA) where: Base-Base interactions energy: -329.592 where: short stacking energy: -165.346 Base-Backbone interact. energy: -0.339 local terms energy: -152.277871 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -457.993544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.993544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.993544 (E_RNA) where: Base-Base interactions energy: -325.410 where: short stacking energy: -138.975 Base-Backbone interact. energy: -0.098 local terms energy: -132.485271 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -35.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -443.642461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.642461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.642461 (E_RNA) where: Base-Base interactions energy: -298.371 where: short stacking energy: -148.009 Base-Backbone interact. energy: -0.128 local terms energy: -145.143599 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -42.083 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: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -433.899215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.899215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.899215 (E_RNA) where: Base-Base interactions energy: -294.046 where: short stacking energy: -121.486 Base-Backbone interact. energy: 0.608 local terms energy: -140.461121 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -34.673 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: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -381.430797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.430797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.430797 (E_RNA) where: Base-Base interactions energy: -265.465 where: short stacking energy: -109.241 Base-Backbone interact. energy: -1.884 local terms energy: -114.081947 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -20.948 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: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -286.426263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.426263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.426263 (E_RNA) where: Base-Base interactions energy: -168.532 where: short stacking energy: -87.734 Base-Backbone interact. energy: 0.116 local terms energy: -118.010423 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -18.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -164.033153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.033153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.033153 (E_RNA) where: Base-Base interactions energy: -87.262 where: short stacking energy: -43.583 Base-Backbone interact. energy: -1.153 local terms energy: -75.618906 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: 2.149 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: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -149.945934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.945934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.945934 (E_RNA) where: Base-Base interactions energy: -57.370 where: short stacking energy: -41.850 Base-Backbone interact. energy: -0.827 local terms energy: -91.749429 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: 1.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -530.353169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.353169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.353169 (E_RNA) where: Base-Base interactions energy: -364.043 where: short stacking energy: -155.044 Base-Backbone interact. energy: -0.227 local terms energy: -166.083605 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -499.540673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.540673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.540673 (E_RNA) where: Base-Base interactions energy: -345.034 where: short stacking energy: -155.933 Base-Backbone interact. energy: -0.243 local terms energy: -154.263358 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -485.414851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.414851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.414851 (E_RNA) where: Base-Base interactions energy: -327.883 where: short stacking energy: -145.454 Base-Backbone interact. energy: -0.050 local terms energy: -157.481997 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -463.652013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.652013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.652013 (E_RNA) where: Base-Base interactions energy: -315.607 where: short stacking energy: -152.304 Base-Backbone interact. energy: -0.147 local terms energy: -147.898797 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -21.540 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: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -462.517358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.517358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.517358 (E_RNA) where: Base-Base interactions energy: -327.573 where: short stacking energy: -132.063 Base-Backbone interact. energy: -1.122 local terms energy: -133.821752 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -420.557342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.557342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.557342 (E_RNA) where: Base-Base interactions energy: -286.991 where: short stacking energy: -122.434 Base-Backbone interact. energy: -0.398 local terms energy: -133.168313 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -388.012707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.012707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.012707 (E_RNA) where: Base-Base interactions energy: -268.695 where: short stacking energy: -117.633 Base-Backbone interact. energy: 0.763 local terms energy: -120.081324 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -25.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -286.336523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.336523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.336523 (E_RNA) where: Base-Base interactions energy: -172.259 where: short stacking energy: -90.146 Base-Backbone interact. energy: 1.973 local terms energy: -116.050394 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -13.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -180.263727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.263727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.263727 (E_RNA) where: Base-Base interactions energy: -93.003 where: short stacking energy: -64.788 Base-Backbone interact. energy: 0.597 local terms energy: -87.857806 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -5.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -149.192074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.192074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.192074 (E_RNA) where: Base-Base interactions energy: -53.647 where: short stacking energy: -53.526 Base-Backbone interact. energy: -0.175 local terms energy: -95.370698 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -8.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -546.594436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.594436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.594436 (E_RNA) where: Base-Base interactions energy: -384.734 where: short stacking energy: -165.924 Base-Backbone interact. energy: 0.008 local terms energy: -161.868338 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -513.126304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.126304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.126304 (E_RNA) where: Base-Base interactions energy: -356.484 where: short stacking energy: -160.297 Base-Backbone interact. energy: -0.986 local terms energy: -155.657226 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -42.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -477.893425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.893425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.893425 (E_RNA) where: Base-Base interactions energy: -326.235 where: short stacking energy: -158.629 Base-Backbone interact. energy: -0.007 local terms energy: -151.651166 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -42.564 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: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -478.752506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.752506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.752506 (E_RNA) where: Base-Base interactions energy: -325.044 where: short stacking energy: -146.631 Base-Backbone interact. energy: -0.248 local terms energy: -153.460199 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -40.564 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: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -455.043265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.043265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.043265 (E_RNA) where: Base-Base interactions energy: -323.155 where: short stacking energy: -137.174 Base-Backbone interact. energy: 0.222 local terms energy: -132.110240 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -32.524 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: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -429.196083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.196083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.196083 (E_RNA) where: Base-Base interactions energy: -306.417 where: short stacking energy: -129.918 Base-Backbone interact. energy: -0.125 local terms energy: -122.653277 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -401.412765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.412765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.412765 (E_RNA) where: Base-Base interactions energy: -276.207 where: short stacking energy: -107.560 Base-Backbone interact. energy: -0.359 local terms energy: -124.846746 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -273.312593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.312593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.312593 (E_RNA) where: Base-Base interactions energy: -171.668 where: short stacking energy: -78.580 Base-Backbone interact. energy: -1.118 local terms energy: -100.527390 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -12.032 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: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -167.342017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.342017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.342017 (E_RNA) where: Base-Base interactions energy: -47.910 where: short stacking energy: -47.262 Base-Backbone interact. energy: -1.300 local terms energy: -118.132097 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -6.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -140.229441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.229441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.229441 (E_RNA) where: Base-Base interactions energy: -57.131 where: short stacking energy: -50.578 Base-Backbone interact. energy: -0.683 local terms energy: -82.415106 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -9.650 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: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -542.554086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.554086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.554086 (E_RNA) where: Base-Base interactions energy: -373.282 where: short stacking energy: -157.547 Base-Backbone interact. energy: -0.304 local terms energy: -168.967614 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -508.406259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.406259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.406259 (E_RNA) where: Base-Base interactions energy: -352.835 where: short stacking energy: -154.845 Base-Backbone interact. energy: -0.876 local terms energy: -154.694761 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -485.041127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.041127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.041127 (E_RNA) where: Base-Base interactions energy: -337.085 where: short stacking energy: -154.255 Base-Backbone interact. energy: -0.320 local terms energy: -147.635927 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -44.309 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: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -461.730117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.730117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.730117 (E_RNA) where: Base-Base interactions energy: -303.587 where: short stacking energy: -149.212 Base-Backbone interact. energy: -0.094 local terms energy: -158.049378 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -42.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -446.779798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.779798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.779798 (E_RNA) where: Base-Base interactions energy: -325.060 where: short stacking energy: -129.275 Base-Backbone interact. energy: -0.141 local terms energy: -121.578509 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -28.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -423.960114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.960114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.960114 (E_RNA) where: Base-Base interactions energy: -296.368 where: short stacking energy: -125.749 Base-Backbone interact. energy: 0.853 local terms energy: -128.444884 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -24.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -383.172364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.172364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.172364 (E_RNA) where: Base-Base interactions energy: -266.048 where: short stacking energy: -106.206 Base-Backbone interact. energy: -0.453 local terms energy: -116.671567 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -320.163031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.163031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.163031 (E_RNA) where: Base-Base interactions energy: -202.588 where: short stacking energy: -94.958 Base-Backbone interact. energy: -0.381 local terms energy: -117.194351 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -19.784 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: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -153.246179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.246179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.246179 (E_RNA) where: Base-Base interactions energy: -64.252 where: short stacking energy: -46.971 Base-Backbone interact. energy: 0.908 local terms energy: -89.901925 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -5.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -143.024723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.024723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.024723 (E_RNA) where: Base-Base interactions energy: -53.292 where: short stacking energy: -38.286 Base-Backbone interact. energy: -0.129 local terms energy: -89.604224 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: 4.333 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: 244 Temperature: 0.900000 Total energy: -548.228853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.228853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.228853 (E_RNA) where: Base-Base interactions energy: -383.593 where: short stacking energy: -171.532 Base-Backbone interact. energy: -0.066 local terms energy: -164.570147 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -511.762660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.762660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.762660 (E_RNA) where: Base-Base interactions energy: -364.512 where: short stacking energy: -150.358 Base-Backbone interact. energy: -0.161 local terms energy: -147.089695 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -484.917418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.917418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.917418 (E_RNA) where: Base-Base interactions energy: -330.603 where: short stacking energy: -161.168 Base-Backbone interact. energy: -2.144 local terms energy: -152.170008 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -460.910664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.910664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.910664 (E_RNA) where: Base-Base interactions energy: -308.140 where: short stacking energy: -160.540 Base-Backbone interact. energy: -0.629 local terms energy: -152.141245 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -461.869258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.869258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.869258 (E_RNA) where: Base-Base interactions energy: -328.352 where: short stacking energy: -137.829 Base-Backbone interact. energy: -0.121 local terms energy: -133.396362 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -450.632889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.632889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.632889 (E_RNA) where: Base-Base interactions energy: -318.624 where: short stacking energy: -134.415 Base-Backbone interact. energy: -1.565 local terms energy: -130.443639 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -29.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -355.822561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.822561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.822561 (E_RNA) where: Base-Base interactions energy: -240.455 where: short stacking energy: -90.912 Base-Backbone interact. energy: -0.114 local terms energy: -115.253418 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -22.751 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: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -275.928708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.928708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.928708 (E_RNA) where: Base-Base interactions energy: -170.451 where: short stacking energy: -83.605 Base-Backbone interact. energy: -0.682 local terms energy: -104.795702 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -5.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -156.485435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.485435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.485435 (E_RNA) where: Base-Base interactions energy: -61.151 where: short stacking energy: -51.572 Base-Backbone interact. energy: -0.403 local terms energy: -94.930547 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: 0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -143.070588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.070588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.070588 (E_RNA) where: Base-Base interactions energy: -58.863 where: short stacking energy: -50.900 Base-Backbone interact. energy: 0.839 local terms energy: -85.047221 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -1.417 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: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -535.658914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.658914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.658914 (E_RNA) where: Base-Base interactions energy: -376.972 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.302 local terms energy: -158.385257 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -512.467368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.467368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.467368 (E_RNA) where: Base-Base interactions energy: -351.378 where: short stacking energy: -155.465 Base-Backbone interact. energy: -1.084 local terms energy: -160.004905 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -481.291928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.291928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.291928 (E_RNA) where: Base-Base interactions energy: -323.683 where: short stacking energy: -143.155 Base-Backbone interact. energy: -1.810 local terms energy: -155.799014 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -465.354523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.354523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.354523 (E_RNA) where: Base-Base interactions energy: -328.432 where: short stacking energy: -130.575 Base-Backbone interact. energy: -0.395 local terms energy: -136.527531 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -458.485578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.485578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.485578 (E_RNA) where: Base-Base interactions energy: -310.708 where: short stacking energy: -146.775 Base-Backbone interact. energy: -0.186 local terms energy: -147.591887 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -42.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -456.389049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.389049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.389049 (E_RNA) where: Base-Base interactions energy: -323.360 where: short stacking energy: -139.249 Base-Backbone interact. energy: -1.262 local terms energy: -131.766950 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -31.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -334.550392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.550392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.550392 (E_RNA) where: Base-Base interactions energy: -213.448 where: short stacking energy: -95.923 Base-Backbone interact. energy: -0.213 local terms energy: -120.889600 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -15.268 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: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -286.092106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.092106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.092106 (E_RNA) where: Base-Base interactions energy: -184.001 where: short stacking energy: -99.083 Base-Backbone interact. energy: -0.850 local terms energy: -101.240648 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -9.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -164.303429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.303429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.303429 (E_RNA) where: Base-Base interactions energy: -73.284 where: short stacking energy: -44.423 Base-Backbone interact. energy: -0.348 local terms energy: -90.671500 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -2.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -163.274175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.274175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.274175 (E_RNA) where: Base-Base interactions energy: -83.216 where: short stacking energy: -52.499 Base-Backbone interact. energy: -1.652 local terms energy: -78.406244 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -11.815 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -1.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -550.476568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.476568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.476568 (E_RNA) where: Base-Base interactions energy: -386.591 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.581 local terms energy: -163.304312 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -510.147471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.147471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.147471 (E_RNA) where: Base-Base interactions energy: -358.803 where: short stacking energy: -160.103 Base-Backbone interact. energy: -1.006 local terms energy: -150.338521 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -479.824209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.824209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.824209 (E_RNA) where: Base-Base interactions energy: -323.406 where: short stacking energy: -153.711 Base-Backbone interact. energy: -0.089 local terms energy: -156.329372 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -43.054 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: 246 Temperature: 1.050000 Total energy: -475.670844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.670844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.670844 (E_RNA) where: Base-Base interactions energy: -334.407 where: short stacking energy: -137.217 Base-Backbone interact. energy: -0.616 local terms energy: -140.647764 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -450.688658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.688658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.688658 (E_RNA) where: Base-Base interactions energy: -317.378 where: short stacking energy: -117.701 Base-Backbone interact. energy: -0.195 local terms energy: -133.115701 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -30.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -437.421332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.421332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.421332 (E_RNA) where: Base-Base interactions energy: -299.382 where: short stacking energy: -134.301 Base-Backbone interact. energy: -0.452 local terms energy: -137.587752 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -30.293 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: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -297.720409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.720409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.720409 (E_RNA) where: Base-Base interactions energy: -174.707 where: short stacking energy: -92.640 Base-Backbone interact. energy: -1.302 local terms energy: -121.711667 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -353.766206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.766206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.766206 (E_RNA) where: Base-Base interactions energy: -243.596 where: short stacking energy: -109.055 Base-Backbone interact. energy: -0.526 local terms energy: -109.643937 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -13.860 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: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -149.382349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.382349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.382349 (E_RNA) where: Base-Base interactions energy: -51.890 where: short stacking energy: -43.321 Base-Backbone interact. energy: -1.564 local terms energy: -95.928832 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -0.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -154.773890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.773890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.773890 (E_RNA) where: Base-Base interactions energy: -57.190 where: short stacking energy: -49.419 Base-Backbone interact. energy: -0.107 local terms energy: -97.477697 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -6.504 tors. eta vs tors. theta energy: -10.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -544.766200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.766200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.766200 (E_RNA) where: Base-Base interactions energy: -383.221 where: short stacking energy: -159.519 Base-Backbone interact. energy: -0.729 local terms energy: -160.817196 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -47.485 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: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -503.096421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.096421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.096421 (E_RNA) where: Base-Base interactions energy: -351.287 where: short stacking energy: -153.661 Base-Backbone interact. energy: -0.359 local terms energy: -151.450521 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -483.601867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.601867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.601867 (E_RNA) where: Base-Base interactions energy: -336.437 where: short stacking energy: -145.332 Base-Backbone interact. energy: -0.556 local terms energy: -146.609254 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -474.607036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.607036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.607036 (E_RNA) where: Base-Base interactions energy: -340.912 where: short stacking energy: -138.759 Base-Backbone interact. energy: -0.531 local terms energy: -133.163912 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -32.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -478.876917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.876917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.876917 (E_RNA) where: Base-Base interactions energy: -345.834 where: short stacking energy: -144.728 Base-Backbone interact. energy: -0.573 local terms energy: -132.470582 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -437.150365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.150365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.150365 (E_RNA) where: Base-Base interactions energy: -286.475 where: short stacking energy: -136.904 Base-Backbone interact. energy: -0.685 local terms energy: -149.989865 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -282.763615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.763615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.763615 (E_RNA) where: Base-Base interactions energy: -180.434 where: short stacking energy: -91.049 Base-Backbone interact. energy: -0.035 local terms energy: -102.294962 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -17.254 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: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -326.876304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.876304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.876304 (E_RNA) where: Base-Base interactions energy: -222.160 where: short stacking energy: -91.512 Base-Backbone interact. energy: -1.495 local terms energy: -103.222092 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -18.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -163.335932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.335932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.335932 (E_RNA) where: Base-Base interactions energy: -68.174 where: short stacking energy: -45.467 Base-Backbone interact. energy: -0.495 local terms energy: -94.666622 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -2.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -160.466045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.466045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.466045 (E_RNA) where: Base-Base interactions energy: -78.034 where: short stacking energy: -52.566 Base-Backbone interact. energy: 0.531 local terms energy: -82.962896 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -539.917678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.917678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.917678 (E_RNA) where: Base-Base interactions energy: -369.327 where: short stacking energy: -161.380 Base-Backbone interact. energy: -0.760 local terms energy: -169.829982 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -512.792849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.792849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.792849 (E_RNA) where: Base-Base interactions energy: -349.290 where: short stacking energy: -135.628 Base-Backbone interact. energy: -1.423 local terms energy: -162.079476 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -466.321794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.321794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.321794 (E_RNA) where: Base-Base interactions energy: -322.487 where: short stacking energy: -126.775 Base-Backbone interact. energy: -1.425 local terms energy: -142.409964 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -28.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -477.506753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.506753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.506753 (E_RNA) where: Base-Base interactions energy: -320.442 where: short stacking energy: -144.744 Base-Backbone interact. energy: -0.081 local terms energy: -156.983120 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -44.742 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: 248 Temperature: 1.100000 Total energy: -463.930329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.930329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.930329 (E_RNA) where: Base-Base interactions energy: -340.407 where: short stacking energy: -143.970 Base-Backbone interact. energy: -0.259 local terms energy: -123.263632 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -31.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -445.101031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.101031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.101031 (E_RNA) where: Base-Base interactions energy: -307.967 where: short stacking energy: -145.165 Base-Backbone interact. energy: -0.058 local terms energy: -137.075867 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -343.894550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.894550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.894550 (E_RNA) where: Base-Base interactions energy: -217.245 where: short stacking energy: -95.024 Base-Backbone interact. energy: -0.530 local terms energy: -126.119948 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -279.316668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.316668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.316668 (E_RNA) where: Base-Base interactions energy: -176.626 where: short stacking energy: -91.077 Base-Backbone interact. energy: -0.206 local terms energy: -102.484132 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -12.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -175.972246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.972246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.972246 (E_RNA) where: Base-Base interactions energy: -79.457 where: short stacking energy: -56.171 Base-Backbone interact. energy: 0.045 local terms energy: -96.560777 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -14.858 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: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -155.834130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.834130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.834130 (E_RNA) where: Base-Base interactions energy: -72.117 where: short stacking energy: -53.995 Base-Backbone interact. energy: 2.318 local terms energy: -86.035403 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -5.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -538.300088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.300088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.300088 (E_RNA) where: Base-Base interactions energy: -381.708 where: short stacking energy: -152.702 Base-Backbone interact. energy: -0.329 local terms energy: -156.262831 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -510.618042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.618042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.618042 (E_RNA) where: Base-Base interactions energy: -351.701 where: short stacking energy: -153.512 Base-Backbone interact. energy: -1.347 local terms energy: -157.569683 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -464.874348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.874348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.874348 (E_RNA) where: Base-Base interactions energy: -326.809 where: short stacking energy: -129.817 Base-Backbone interact. energy: -1.481 local terms energy: -136.584431 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -27.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -463.235533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.235533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.235533 (E_RNA) where: Base-Base interactions energy: -326.589 where: short stacking energy: -127.705 Base-Backbone interact. energy: -0.155 local terms energy: -136.491462 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -29.792 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: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -448.702920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.702920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.702920 (E_RNA) where: Base-Base interactions energy: -298.777 where: short stacking energy: -137.972 Base-Backbone interact. energy: -0.215 local terms energy: -149.710623 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -34.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -436.920986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.920986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.920986 (E_RNA) where: Base-Base interactions energy: -292.643 where: short stacking energy: -132.346 Base-Backbone interact. energy: -0.377 local terms energy: -143.900896 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -20.872 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: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -325.930569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.930569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.930569 (E_RNA) where: Base-Base interactions energy: -207.808 where: short stacking energy: -100.526 Base-Backbone interact. energy: -0.589 local terms energy: -117.533491 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -17.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -178.728299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.728299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.728299 (E_RNA) where: Base-Base interactions energy: -76.846 where: short stacking energy: -56.778 Base-Backbone interact. energy: -1.253 local terms energy: -100.629339 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -2.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -264.208381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.208381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.208381 (E_RNA) where: Base-Base interactions energy: -155.135 where: short stacking energy: -82.415 Base-Backbone interact. energy: 1.249 local terms energy: -110.322688 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -14.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -170.906485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.906485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.906485 (E_RNA) where: Base-Base interactions energy: -69.028 where: short stacking energy: -39.131 Base-Backbone interact. energy: -0.700 local terms energy: -101.178237 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -4.674 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: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -547.806528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.806528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.806528 (E_RNA) where: Base-Base interactions energy: -393.488 where: short stacking energy: -168.277 Base-Backbone interact. energy: -0.461 local terms energy: -153.857516 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -509.619941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.619941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.619941 (E_RNA) where: Base-Base interactions energy: -353.717 where: short stacking energy: -158.424 Base-Backbone interact. energy: -0.216 local terms energy: -155.687017 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -481.165839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.165839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.165839 (E_RNA) where: Base-Base interactions energy: -343.902 where: short stacking energy: -135.715 Base-Backbone interact. energy: -0.764 local terms energy: -136.499643 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -473.862838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.862838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.862838 (E_RNA) where: Base-Base interactions energy: -323.784 where: short stacking energy: -131.858 Base-Backbone interact. energy: -2.531 local terms energy: -147.547426 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -33.571 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: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -448.443676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.443676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.443676 (E_RNA) where: Base-Base interactions energy: -306.727 where: short stacking energy: -131.716 Base-Backbone interact. energy: -1.031 local terms energy: -140.685317 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -452.091070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.091070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.091070 (E_RNA) where: Base-Base interactions energy: -303.236 where: short stacking energy: -138.630 Base-Backbone interact. energy: 2.469 local terms energy: -151.323923 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -346.135891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.135891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.135891 (E_RNA) where: Base-Base interactions energy: -232.143 where: short stacking energy: -99.261 Base-Backbone interact. energy: -0.541 local terms energy: -113.452023 where: bonds (distance) C4'-P energy: -12.594 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -18.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -179.644250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.644250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.644250 (E_RNA) where: Base-Base interactions energy: -71.409 where: short stacking energy: -66.879 Base-Backbone interact. energy: 2.201 local terms energy: -110.436175 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -6.477 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: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -276.644243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.644243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.644243 (E_RNA) where: Base-Base interactions energy: -170.343 where: short stacking energy: -86.533 Base-Backbone interact. energy: -0.105 local terms energy: -106.196429 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -10.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -197.837756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.837756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.837756 (E_RNA) where: Base-Base interactions energy: -106.039 where: short stacking energy: -62.205 Base-Backbone interact. energy: -1.221 local terms energy: -90.578112 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -1.100 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: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -548.676972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.676972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.676972 (E_RNA) where: Base-Base interactions energy: -385.272 where: short stacking energy: -166.165 Base-Backbone interact. energy: -0.334 local terms energy: -163.071270 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -495.055047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.055047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.055047 (E_RNA) where: Base-Base interactions energy: -339.056 where: short stacking energy: -154.855 Base-Backbone interact. energy: -0.296 local terms energy: -155.703278 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -502.902723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.902723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.902723 (E_RNA) where: Base-Base interactions energy: -349.552 where: short stacking energy: -158.421 Base-Backbone interact. energy: -1.314 local terms energy: -152.037446 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -475.160556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.160556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.160556 (E_RNA) where: Base-Base interactions energy: -325.905 where: short stacking energy: -132.790 Base-Backbone interact. energy: -0.281 local terms energy: -148.975185 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -435.512326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.512326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.512326 (E_RNA) where: Base-Base interactions energy: -290.370 where: short stacking energy: -140.277 Base-Backbone interact. energy: -0.366 local terms energy: -144.775688 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -32.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -429.703507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.703507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.703507 (E_RNA) where: Base-Base interactions energy: -284.559 where: short stacking energy: -140.820 Base-Backbone interact. energy: -0.126 local terms energy: -145.018423 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -386.792130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.792130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.792130 (E_RNA) where: Base-Base interactions energy: -265.650 where: short stacking energy: -110.693 Base-Backbone interact. energy: -0.032 local terms energy: -121.109773 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -26.200 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: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -285.046160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.046160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.046160 (E_RNA) where: Base-Base interactions energy: -171.733 where: short stacking energy: -90.392 Base-Backbone interact. energy: 1.103 local terms energy: -114.416009 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -14.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -158.278749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.278749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.278749 (E_RNA) where: Base-Base interactions energy: -65.840 where: short stacking energy: -63.588 Base-Backbone interact. energy: -0.187 local terms energy: -92.252000 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -10.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -191.794893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.794893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.794893 (E_RNA) where: Base-Base interactions energy: -111.368 where: short stacking energy: -67.671 Base-Backbone interact. energy: -1.124 local terms energy: -79.303527 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -4.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -548.697429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.697429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.697429 (E_RNA) where: Base-Base interactions energy: -386.458 where: short stacking energy: -162.366 Base-Backbone interact. energy: -0.513 local terms energy: -161.726436 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -44.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -481.842410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.842410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.842410 (E_RNA) where: Base-Base interactions energy: -344.181 where: short stacking energy: -142.372 Base-Backbone interact. energy: -1.252 local terms energy: -136.408624 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -31.032 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: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -508.074842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.074842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.074842 (E_RNA) where: Base-Base interactions energy: -353.295 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.644 local terms energy: -154.135820 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -44.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -477.379342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.379342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.379342 (E_RNA) where: Base-Base interactions energy: -328.436 where: short stacking energy: -125.882 Base-Backbone interact. energy: -1.386 local terms energy: -147.557533 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -440.695173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.695173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.695173 (E_RNA) where: Base-Base interactions energy: -300.177 where: short stacking energy: -125.301 Base-Backbone interact. energy: -0.305 local terms energy: -140.213613 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -437.584136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.584136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.584136 (E_RNA) where: Base-Base interactions energy: -290.381 where: short stacking energy: -143.803 Base-Backbone interact. energy: -1.111 local terms energy: -146.091685 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -427.682347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.682347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.682347 (E_RNA) where: Base-Base interactions energy: -290.784 where: short stacking energy: -126.730 Base-Backbone interact. energy: 0.009 local terms energy: -136.907350 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -30.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -270.367962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.367962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.367962 (E_RNA) where: Base-Base interactions energy: -175.392 where: short stacking energy: -88.158 Base-Backbone interact. energy: -1.543 local terms energy: -93.433880 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -10.291 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: 252 Temperature: 1.300000 Total energy: -197.934434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.934434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.934434 (E_RNA) where: Base-Base interactions energy: -105.847 where: short stacking energy: -58.311 Base-Backbone interact. energy: -1.084 local terms energy: -91.004047 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -12.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -137.344951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.344951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.344951 (E_RNA) where: Base-Base interactions energy: -47.474 where: short stacking energy: -39.677 Base-Backbone interact. energy: -0.620 local terms energy: -89.251231 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -0.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -541.767782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.767782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.767782 (E_RNA) where: Base-Base interactions energy: -388.380 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.039 local terms energy: -153.348275 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -471.381359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.381359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.381359 (E_RNA) where: Base-Base interactions energy: -331.578 where: short stacking energy: -143.866 Base-Backbone interact. energy: 2.859 local terms energy: -142.662323 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -31.947 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: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -492.595709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.595709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.595709 (E_RNA) where: Base-Base interactions energy: -344.389 where: short stacking energy: -144.802 Base-Backbone interact. energy: -0.319 local terms energy: -147.887487 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -40.935 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: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -480.102150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.102150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.102150 (E_RNA) where: Base-Base interactions energy: -349.281 where: short stacking energy: -142.803 Base-Backbone interact. energy: -1.301 local terms energy: -129.520305 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -460.441913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.441913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.441913 (E_RNA) where: Base-Base interactions energy: -315.352 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.342 local terms energy: -144.747509 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -48.320 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: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -427.694637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.694637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.694637 (E_RNA) where: Base-Base interactions energy: -300.761 where: short stacking energy: -121.935 Base-Backbone interact. energy: -0.530 local terms energy: -126.402958 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -431.033153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.033153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.033153 (E_RNA) where: Base-Base interactions energy: -288.851 where: short stacking energy: -131.552 Base-Backbone interact. energy: -0.412 local terms energy: -141.769821 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -227.240293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.240293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.240293 (E_RNA) where: Base-Base interactions energy: -118.129 where: short stacking energy: -80.196 Base-Backbone interact. energy: -0.477 local terms energy: -108.633684 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -5.569 tors. eta vs tors. theta energy: -10.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -271.081011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.081011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.081011 (E_RNA) where: Base-Base interactions energy: -165.452 where: short stacking energy: -73.346 Base-Backbone interact. energy: 0.507 local terms energy: -106.135612 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -5.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -145.900761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.900761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.900761 (E_RNA) where: Base-Base interactions energy: -52.624 where: short stacking energy: -42.315 Base-Backbone interact. energy: -1.613 local terms energy: -91.663547 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: 5.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -537.188313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.188313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.188313 (E_RNA) where: Base-Base interactions energy: -371.935 where: short stacking energy: -170.867 Base-Backbone interact. energy: -0.533 local terms energy: -164.720869 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -489.097022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.097022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.097022 (E_RNA) where: Base-Base interactions energy: -335.862 where: short stacking energy: -150.961 Base-Backbone interact. energy: 0.142 local terms energy: -153.377070 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -488.264519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.264519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.264519 (E_RNA) where: Base-Base interactions energy: -339.569 where: short stacking energy: -143.012 Base-Backbone interact. energy: -0.879 local terms energy: -147.817042 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -491.160499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.160499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.160499 (E_RNA) where: Base-Base interactions energy: -351.982 where: short stacking energy: -159.684 Base-Backbone interact. energy: -0.349 local terms energy: -138.830247 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -461.418941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.418941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.418941 (E_RNA) where: Base-Base interactions energy: -320.942 where: short stacking energy: -143.240 Base-Backbone interact. energy: -0.202 local terms energy: -140.275237 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -441.595838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.595838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.595838 (E_RNA) where: Base-Base interactions energy: -307.325 where: short stacking energy: -140.532 Base-Backbone interact. energy: -0.352 local terms energy: -133.918656 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -435.454905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.454905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.454905 (E_RNA) where: Base-Base interactions energy: -304.501 where: short stacking energy: -127.393 Base-Backbone interact. energy: -0.576 local terms energy: -130.378121 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -37.880 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: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -195.669055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.669055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.669055 (E_RNA) where: Base-Base interactions energy: -98.809 where: short stacking energy: -57.934 Base-Backbone interact. energy: -0.644 local terms energy: -96.215627 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -4.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -276.580094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.580094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.580094 (E_RNA) where: Base-Base interactions energy: -180.387 where: short stacking energy: -75.327 Base-Backbone interact. energy: -0.246 local terms energy: -95.947305 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -9.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -151.985686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.985686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.985686 (E_RNA) where: Base-Base interactions energy: -53.105 where: short stacking energy: -53.094 Base-Backbone interact. energy: -0.631 local terms energy: -98.249751 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -9.965 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: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -549.034123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.034123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.034123 (E_RNA) where: Base-Base interactions energy: -383.835 where: short stacking energy: -147.419 Base-Backbone interact. energy: -0.582 local terms energy: -164.616315 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -501.932114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.932114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.932114 (E_RNA) where: Base-Base interactions energy: -361.035 where: short stacking energy: -133.918 Base-Backbone interact. energy: -0.124 local terms energy: -140.772891 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -26.054 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: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -462.134230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.134230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.134230 (E_RNA) where: Base-Base interactions energy: -324.515 where: short stacking energy: -138.321 Base-Backbone interact. energy: -0.354 local terms energy: -137.265423 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -31.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -471.957008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.957008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.957008 (E_RNA) where: Base-Base interactions energy: -325.256 where: short stacking energy: -146.062 Base-Backbone interact. energy: -0.230 local terms energy: -146.471757 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -481.624281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.624281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.624281 (E_RNA) where: Base-Base interactions energy: -337.929 where: short stacking energy: -154.242 Base-Backbone interact. energy: -0.320 local terms energy: -143.376138 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -35.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -448.858656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.858656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.858656 (E_RNA) where: Base-Base interactions energy: -297.199 where: short stacking energy: -141.062 Base-Backbone interact. energy: -0.316 local terms energy: -151.343858 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -435.180999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.180999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.180999 (E_RNA) where: Base-Base interactions energy: -295.988 where: short stacking energy: -128.143 Base-Backbone interact. energy: -0.200 local terms energy: -138.992247 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -268.002124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.002124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.002124 (E_RNA) where: Base-Base interactions energy: -161.726 where: short stacking energy: -86.910 Base-Backbone interact. energy: -0.125 local terms energy: -106.151389 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -15.515 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: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -183.695347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.695347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.695347 (E_RNA) where: Base-Base interactions energy: -75.725 where: short stacking energy: -53.470 Base-Backbone interact. energy: -0.417 local terms energy: -107.553715 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -7.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -143.244054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.244054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.244054 (E_RNA) where: Base-Base interactions energy: -56.466 where: short stacking energy: -48.479 Base-Backbone interact. energy: 1.246 local terms energy: -88.024778 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -16.216 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: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -546.417343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.417343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.417343 (E_RNA) where: Base-Base interactions energy: -384.063 where: short stacking energy: -155.680 Base-Backbone interact. energy: -0.193 local terms energy: -162.161150 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -500.421888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.421888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.421888 (E_RNA) where: Base-Base interactions energy: -353.050 where: short stacking energy: -147.463 Base-Backbone interact. energy: -0.604 local terms energy: -146.767506 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -21.708 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: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -469.579793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.579793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.579793 (E_RNA) where: Base-Base interactions energy: -325.887 where: short stacking energy: -147.959 Base-Backbone interact. energy: 1.889 local terms energy: -145.581742 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -36.445 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: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -474.973348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.973348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.973348 (E_RNA) where: Base-Base interactions energy: -334.574 where: short stacking energy: -140.684 Base-Backbone interact. energy: -0.437 local terms energy: -139.962795 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -427.948393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.948393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.948393 (E_RNA) where: Base-Base interactions energy: -303.201 where: short stacking energy: -134.886 Base-Backbone interact. energy: -0.302 local terms energy: -124.445640 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -26.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -467.904258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.904258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.904258 (E_RNA) where: Base-Base interactions energy: -329.484 where: short stacking energy: -134.957 Base-Backbone interact. energy: -1.923 local terms energy: -136.497534 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -446.176871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.176871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.176871 (E_RNA) where: Base-Base interactions energy: -294.751 where: short stacking energy: -132.304 Base-Backbone interact. energy: -2.072 local terms energy: -149.354046 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -275.089470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.089470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.089470 (E_RNA) where: Base-Base interactions energy: -166.212 where: short stacking energy: -89.176 Base-Backbone interact. energy: 1.788 local terms energy: -110.666112 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -10.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -161.637431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.637431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.637431 (E_RNA) where: Base-Base interactions energy: -64.505 where: short stacking energy: -54.445 Base-Backbone interact. energy: 0.172 local terms energy: -97.304564 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -2.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -150.654411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.654411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.654411 (E_RNA) where: Base-Base interactions energy: -58.701 where: short stacking energy: -56.072 Base-Backbone interact. energy: -0.386 local terms energy: -91.568255 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: 0.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -555.367878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.367878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.367878 (E_RNA) where: Base-Base interactions energy: -390.317 where: short stacking energy: -163.096 Base-Backbone interact. energy: -0.348 local terms energy: -164.702912 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -46.786 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: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -473.191766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.191766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.191766 (E_RNA) where: Base-Base interactions energy: -326.406 where: short stacking energy: -144.425 Base-Backbone interact. energy: -0.170 local terms energy: -146.615721 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -36.421 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: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -488.717563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.717563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.717563 (E_RNA) where: Base-Base interactions energy: -342.524 where: short stacking energy: -139.192 Base-Backbone interact. energy: -0.851 local terms energy: -145.343098 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -478.142322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.142322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.142322 (E_RNA) where: Base-Base interactions energy: -329.649 where: short stacking energy: -138.655 Base-Backbone interact. energy: 0.953 local terms energy: -149.445835 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -423.848039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.848039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.848039 (E_RNA) where: Base-Base interactions energy: -282.464 where: short stacking energy: -116.128 Base-Backbone interact. energy: -0.327 local terms energy: -141.056833 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -31.814 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: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -476.362989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.362989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.362989 (E_RNA) where: Base-Base interactions energy: -323.390 where: short stacking energy: -144.972 Base-Backbone interact. energy: -0.364 local terms energy: -152.608629 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -40.695 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: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -416.802642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.802642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.802642 (E_RNA) where: Base-Base interactions energy: -290.287 where: short stacking energy: -144.603 Base-Backbone interact. energy: 0.465 local terms energy: -126.980875 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -153.720009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.720009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.720009 (E_RNA) where: Base-Base interactions energy: -39.520 where: short stacking energy: -34.992 Base-Backbone interact. energy: -1.025 local terms energy: -113.174741 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -8.829 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: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -228.605792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.605792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.605792 (E_RNA) where: Base-Base interactions energy: -128.990 where: short stacking energy: -72.503 Base-Backbone interact. energy: -0.611 local terms energy: -99.004624 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -5.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -145.849408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.849408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.849408 (E_RNA) where: Base-Base interactions energy: -56.457 where: short stacking energy: -46.133 Base-Backbone interact. energy: -0.259 local terms energy: -89.133938 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -6.337 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -558.138037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.138037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.138037 (E_RNA) where: Base-Base interactions energy: -391.190 where: short stacking energy: -160.611 Base-Backbone interact. energy: -0.798 local terms energy: -166.150053 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -469.035882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.035882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.035882 (E_RNA) where: Base-Base interactions energy: -326.023 where: short stacking energy: -137.145 Base-Backbone interact. energy: -0.811 local terms energy: -142.201517 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -29.122 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: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -480.616285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.616285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.616285 (E_RNA) where: Base-Base interactions energy: -339.203 where: short stacking energy: -132.983 Base-Backbone interact. energy: 0.039 local terms energy: -141.451499 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -33.225 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: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -467.156347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.156347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.156347 (E_RNA) where: Base-Base interactions energy: -328.487 where: short stacking energy: -138.425 Base-Backbone interact. energy: -0.594 local terms energy: -138.074652 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -32.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -479.750313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.750313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.750313 (E_RNA) where: Base-Base interactions energy: -335.404 where: short stacking energy: -151.187 Base-Backbone interact. energy: -0.851 local terms energy: -143.495122 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -40.961 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: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -436.253285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.253285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.253285 (E_RNA) where: Base-Base interactions energy: -294.934 where: short stacking energy: -119.529 Base-Backbone interact. energy: -0.258 local terms energy: -141.060765 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -28.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -428.760468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.760468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.760468 (E_RNA) where: Base-Base interactions energy: -279.526 where: short stacking energy: -126.466 Base-Backbone interact. energy: -0.918 local terms energy: -148.316355 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -166.560280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.560280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.560280 (E_RNA) where: Base-Base interactions energy: -62.794 where: short stacking energy: -50.645 Base-Backbone interact. energy: -1.918 local terms energy: -101.847845 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -3.631 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: 258 Temperature: 1.300000 Total energy: -152.331176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.331176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.331176 (E_RNA) where: Base-Base interactions energy: -58.826 where: short stacking energy: -42.193 Base-Backbone interact. energy: -1.293 local terms energy: -92.212359 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: 4.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -273.952064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.952064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.952064 (E_RNA) where: Base-Base interactions energy: -178.368 where: short stacking energy: -81.429 Base-Backbone interact. energy: -1.146 local terms energy: -94.437657 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: -10.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -544.452511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.452511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.452511 (E_RNA) where: Base-Base interactions energy: -377.690 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.380 local terms energy: -166.382022 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -45.735 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: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -491.790456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.790456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.790456 (E_RNA) where: Base-Base interactions energy: -338.004 where: short stacking energy: -149.573 Base-Backbone interact. energy: -0.873 local terms energy: -152.913234 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -41.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -478.936880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.936880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.936880 (E_RNA) where: Base-Base interactions energy: -322.082 where: short stacking energy: -136.888 Base-Backbone interact. energy: -0.323 local terms energy: -156.531686 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -37.349 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: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -479.996939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.996939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.996939 (E_RNA) where: Base-Base interactions energy: -347.477 where: short stacking energy: -144.184 Base-Backbone interact. energy: -0.169 local terms energy: -132.350496 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -463.531956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.531956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.531956 (E_RNA) where: Base-Base interactions energy: -316.883 where: short stacking energy: -146.945 Base-Backbone interact. energy: -0.363 local terms energy: -146.285201 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -417.238517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.238517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.238517 (E_RNA) where: Base-Base interactions energy: -281.432 where: short stacking energy: -118.648 Base-Backbone interact. energy: -0.465 local terms energy: -135.342005 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -29.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -414.921037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.921037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.921037 (E_RNA) where: Base-Base interactions energy: -289.709 where: short stacking energy: -119.633 Base-Backbone interact. energy: 0.375 local terms energy: -125.586668 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -164.833184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.833184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.833184 (E_RNA) where: Base-Base interactions energy: -65.818 where: short stacking energy: -49.062 Base-Backbone interact. energy: 0.746 local terms energy: -99.761878 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -8.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -157.054149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.054149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.054149 (E_RNA) where: Base-Base interactions energy: -63.564 where: short stacking energy: -49.144 Base-Backbone interact. energy: -0.224 local terms energy: -93.265567 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: 3.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -274.221378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.221378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.221378 (E_RNA) where: Base-Base interactions energy: -183.895 where: short stacking energy: -97.219 Base-Backbone interact. energy: -0.545 local terms energy: -89.781650 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -10.654 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: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -540.498097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.498097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.498097 (E_RNA) where: Base-Base interactions energy: -382.415 where: short stacking energy: -157.834 Base-Backbone interact. energy: -0.234 local terms energy: -157.849480 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -44.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -485.704486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.704486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.704486 (E_RNA) where: Base-Base interactions energy: -328.827 where: short stacking energy: -150.063 Base-Backbone interact. energy: -0.621 local terms energy: -156.256347 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -41.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -500.012964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.012964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.012964 (E_RNA) where: Base-Base interactions energy: -346.015 where: short stacking energy: -146.306 Base-Backbone interact. energy: 1.835 local terms energy: -155.832279 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -488.302351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.302351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.302351 (E_RNA) where: Base-Base interactions energy: -339.212 where: short stacking energy: -142.088 Base-Backbone interact. energy: -0.222 local terms energy: -148.868214 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -33.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -433.822290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.822290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.822290 (E_RNA) where: Base-Base interactions energy: -293.484 where: short stacking energy: -129.766 Base-Backbone interact. energy: -1.326 local terms energy: -139.012714 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -17.043 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: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -428.666825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.666825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.666825 (E_RNA) where: Base-Base interactions energy: -288.868 where: short stacking energy: -129.812 Base-Backbone interact. energy: -0.594 local terms energy: -139.204066 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -32.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -431.366499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.366499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.366499 (E_RNA) where: Base-Base interactions energy: -299.883 where: short stacking energy: -123.065 Base-Backbone interact. energy: -0.399 local terms energy: -131.084239 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -32.296 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: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -185.301343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.301343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.301343 (E_RNA) where: Base-Base interactions energy: -80.393 where: short stacking energy: -74.538 Base-Backbone interact. energy: 0.964 local terms energy: -105.872848 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -13.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -276.908972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.908972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.908972 (E_RNA) where: Base-Base interactions energy: -182.801 where: short stacking energy: -97.508 Base-Backbone interact. energy: -0.425 local terms energy: -93.683018 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -7.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -154.751624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.751624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.751624 (E_RNA) where: Base-Base interactions energy: -65.731 where: short stacking energy: -60.839 Base-Backbone interact. energy: -0.399 local terms energy: -88.621325 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -11.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -544.857780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.857780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.857780 (E_RNA) where: Base-Base interactions energy: -384.670 where: short stacking energy: -161.681 Base-Backbone interact. energy: -0.562 local terms energy: -159.626493 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -494.557275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.557275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.557275 (E_RNA) where: Base-Base interactions energy: -333.646 where: short stacking energy: -154.989 Base-Backbone interact. energy: -1.002 local terms energy: -159.909106 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -45.187 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: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -491.804898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.804898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.804898 (E_RNA) where: Base-Base interactions energy: -330.841 where: short stacking energy: -135.328 Base-Backbone interact. energy: -1.303 local terms energy: -159.660850 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -467.749674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.749674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.749674 (E_RNA) where: Base-Base interactions energy: -328.486 where: short stacking energy: -139.242 Base-Backbone interact. energy: -0.828 local terms energy: -138.435366 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -29.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -433.714980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.714980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.714980 (E_RNA) where: Base-Base interactions energy: -294.636 where: short stacking energy: -126.939 Base-Backbone interact. energy: -0.333 local terms energy: -138.745918 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -25.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -435.655995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.655995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.655995 (E_RNA) where: Base-Base interactions energy: -289.505 where: short stacking energy: -125.155 Base-Backbone interact. energy: -0.503 local terms energy: -145.648032 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -426.866676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.866676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.866676 (E_RNA) where: Base-Base interactions energy: -301.070 where: short stacking energy: -132.116 Base-Backbone interact. energy: 0.038 local terms energy: -125.834344 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -290.853069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.853069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.853069 (E_RNA) where: Base-Base interactions energy: -187.038 where: short stacking energy: -86.465 Base-Backbone interact. energy: -0.398 local terms energy: -103.416706 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -12.830 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: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -155.325690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.325690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.325690 (E_RNA) where: Base-Base interactions energy: -65.387 where: short stacking energy: -49.700 Base-Backbone interact. energy: 0.818 local terms energy: -90.756098 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -155.976676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.976676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.976676 (E_RNA) where: Base-Base interactions energy: -59.762 where: short stacking energy: -45.064 Base-Backbone interact. energy: -0.515 local terms energy: -95.699749 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: 1.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -513.652004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.652004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.652004 (E_RNA) where: Base-Base interactions energy: -353.810 where: short stacking energy: -160.333 Base-Backbone interact. energy: -0.187 local terms energy: -159.654927 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -534.514192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.514192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.514192 (E_RNA) where: Base-Base interactions energy: -370.136 where: short stacking energy: -154.532 Base-Backbone interact. energy: -0.155 local terms energy: -164.222858 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -478.554051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.554051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.554051 (E_RNA) where: Base-Base interactions energy: -330.091 where: short stacking energy: -131.011 Base-Backbone interact. energy: -0.453 local terms energy: -148.010381 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -32.423 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: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -468.070971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.070971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.070971 (E_RNA) where: Base-Base interactions energy: -321.318 where: short stacking energy: -127.276 Base-Backbone interact. energy: -1.168 local terms energy: -145.584340 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -455.035046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.035046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.035046 (E_RNA) where: Base-Base interactions energy: -314.535 where: short stacking energy: -132.572 Base-Backbone interact. energy: -0.400 local terms energy: -140.099943 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -33.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -433.454820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.454820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.454820 (E_RNA) where: Base-Base interactions energy: -299.703 where: short stacking energy: -140.808 Base-Backbone interact. energy: -0.213 local terms energy: -133.539569 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -403.717967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.717967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.717967 (E_RNA) where: Base-Base interactions energy: -274.699 where: short stacking energy: -110.602 Base-Backbone interact. energy: -0.592 local terms energy: -128.426387 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -28.009 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: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -280.871955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.871955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.871955 (E_RNA) where: Base-Base interactions energy: -181.717 where: short stacking energy: -85.454 Base-Backbone interact. energy: -0.311 local terms energy: -98.844553 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -5.398 tors. eta vs tors. theta energy: -9.331 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: 262 Temperature: 1.300000 Total energy: -163.258909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.258909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.258909 (E_RNA) where: Base-Base interactions energy: -64.735 where: short stacking energy: -61.806 Base-Backbone interact. energy: 2.010 local terms energy: -100.534002 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -11.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -154.472734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.472734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.472734 (E_RNA) where: Base-Base interactions energy: -63.043 where: short stacking energy: -58.852 Base-Backbone interact. energy: 0.261 local terms energy: -91.690676 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -5.854 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: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -516.461583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.461583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.461583 (E_RNA) where: Base-Base interactions energy: -349.536 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.398 local terms energy: -166.527799 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -492.457791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.457791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.457791 (E_RNA) where: Base-Base interactions energy: -347.077 where: short stacking energy: -149.169 Base-Backbone interact. energy: -1.141 local terms energy: -144.239923 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -23.076 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: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -519.951125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.951125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.951125 (E_RNA) where: Base-Base interactions energy: -377.434 where: short stacking energy: -148.621 Base-Backbone interact. energy: 2.754 local terms energy: -145.271164 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -39.509 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: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -453.243483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.243483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.243483 (E_RNA) where: Base-Base interactions energy: -309.851 where: short stacking energy: -119.621 Base-Backbone interact. energy: 1.521 local terms energy: -144.913704 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -29.274 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: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -463.504651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.504651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.504651 (E_RNA) where: Base-Base interactions energy: -339.863 where: short stacking energy: -145.833 Base-Backbone interact. energy: -0.094 local terms energy: -123.547722 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -456.787579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.787579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.787579 (E_RNA) where: Base-Base interactions energy: -313.209 where: short stacking energy: -136.792 Base-Backbone interact. energy: 0.790 local terms energy: -144.368664 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -391.018770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.018770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.018770 (E_RNA) where: Base-Base interactions energy: -267.996 where: short stacking energy: -108.243 Base-Backbone interact. energy: -0.199 local terms energy: -122.823193 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -21.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -275.754527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.754527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.754527 (E_RNA) where: Base-Base interactions energy: -168.854 where: short stacking energy: -81.658 Base-Backbone interact. energy: -0.118 local terms energy: -106.781797 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -13.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -162.724617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.724617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.724617 (E_RNA) where: Base-Base interactions energy: -78.074 where: short stacking energy: -42.856 Base-Backbone interact. energy: -0.486 local terms energy: -84.164723 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -4.704 tors. eta vs tors. theta energy: -3.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -149.761446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.761446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.761446 (E_RNA) where: Base-Base interactions energy: -50.529 where: short stacking energy: -49.985 Base-Backbone interact. energy: -0.833 local terms energy: -98.400094 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -0.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -516.184899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.184899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.184899 (E_RNA) where: Base-Base interactions energy: -351.987 where: short stacking energy: -156.608 Base-Backbone interact. energy: -0.089 local terms energy: -164.108487 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -494.029190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.029190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.029190 (E_RNA) where: Base-Base interactions energy: -335.858 where: short stacking energy: -138.729 Base-Backbone interact. energy: -0.069 local terms energy: -158.102212 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -516.445296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.445296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.445296 (E_RNA) where: Base-Base interactions energy: -361.943 where: short stacking energy: -155.135 Base-Backbone interact. energy: -0.115 local terms energy: -154.387346 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -40.866 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: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -461.589273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.589273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.589273 (E_RNA) where: Base-Base interactions energy: -320.152 where: short stacking energy: -134.692 Base-Backbone interact. energy: -2.098 local terms energy: -139.339512 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -38.007 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: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -463.821687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.821687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.821687 (E_RNA) where: Base-Base interactions energy: -317.096 where: short stacking energy: -149.252 Base-Backbone interact. energy: -0.828 local terms energy: -145.897418 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -41.408 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: 264 Temperature: 1.150000 Total energy: -463.940118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.940118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.940118 (E_RNA) where: Base-Base interactions energy: -318.405 where: short stacking energy: -142.598 Base-Backbone interact. energy: -0.286 local terms energy: -145.248852 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -397.355094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.355094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.355094 (E_RNA) where: Base-Base interactions energy: -271.019 where: short stacking energy: -117.820 Base-Backbone interact. energy: -1.051 local terms energy: -125.285077 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -25.897 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: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -287.427517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.427517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.427517 (E_RNA) where: Base-Base interactions energy: -181.419 where: short stacking energy: -87.404 Base-Backbone interact. energy: 1.186 local terms energy: -107.194620 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -7.171 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: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -156.150266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.150266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.150266 (E_RNA) where: Base-Base interactions energy: -58.987 where: short stacking energy: -51.574 Base-Backbone interact. energy: -1.523 local terms energy: -95.640782 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -4.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -141.363671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.363671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.363671 (E_RNA) where: Base-Base interactions energy: -57.648 where: short stacking energy: -43.311 Base-Backbone interact. energy: 3.547 local terms energy: -87.262948 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -0.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -498.303699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.303699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.303699 (E_RNA) where: Base-Base interactions energy: -336.966 where: short stacking energy: -153.474 Base-Backbone interact. energy: -0.194 local terms energy: -161.143229 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -528.421458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.421458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.421458 (E_RNA) where: Base-Base interactions energy: -373.397 where: short stacking energy: -149.151 Base-Backbone interact. energy: -0.540 local terms energy: -154.484728 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -495.026684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.026684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.026684 (E_RNA) where: Base-Base interactions energy: -341.616 where: short stacking energy: -157.709 Base-Backbone interact. energy: -0.272 local terms energy: -153.138240 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -477.285917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.285917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.285917 (E_RNA) where: Base-Base interactions energy: -327.999 where: short stacking energy: -146.581 Base-Backbone interact. energy: 0.242 local terms energy: -149.528631 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -451.565479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.565479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.565479 (E_RNA) where: Base-Base interactions energy: -317.597 where: short stacking energy: -129.566 Base-Backbone interact. energy: -1.028 local terms energy: -132.940389 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -29.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -486.072376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.072376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.072376 (E_RNA) where: Base-Base interactions energy: -337.104 where: short stacking energy: -148.732 Base-Backbone interact. energy: -0.878 local terms energy: -148.090238 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -38.805 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: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -382.800623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.800623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.800623 (E_RNA) where: Base-Base interactions energy: -265.070 where: short stacking energy: -127.302 Base-Backbone interact. energy: -0.276 local terms energy: -117.454961 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -28.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -277.239128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.239128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.239128 (E_RNA) where: Base-Base interactions energy: -175.526 where: short stacking energy: -84.239 Base-Backbone interact. energy: -0.398 local terms energy: -101.315145 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -6.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -171.121629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.121629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.121629 (E_RNA) where: Base-Base interactions energy: -72.981 where: short stacking energy: -51.000 Base-Backbone interact. energy: -3.048 local terms energy: -95.093138 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -152.032986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.032986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.032986 (E_RNA) where: Base-Base interactions energy: -68.573 where: short stacking energy: -52.742 Base-Backbone interact. energy: -0.278 local terms energy: -83.182318 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -5.360 tors. eta vs tors. theta energy: -6.241 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: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -538.276997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.276997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.276997 (E_RNA) where: Base-Base interactions energy: -362.636 where: short stacking energy: -153.531 Base-Backbone interact. energy: -0.032 local terms energy: -175.608988 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -498.514379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.514379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.514379 (E_RNA) where: Base-Base interactions energy: -337.009 where: short stacking energy: -161.543 Base-Backbone interact. energy: 0.572 local terms energy: -162.078148 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -497.509434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.509434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.509434 (E_RNA) where: Base-Base interactions energy: -344.681 where: short stacking energy: -161.422 Base-Backbone interact. energy: 1.076 local terms energy: -153.905171 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -480.390706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.390706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.390706 (E_RNA) where: Base-Base interactions energy: -331.406 where: short stacking energy: -139.613 Base-Backbone interact. energy: 0.023 local terms energy: -149.008193 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -481.365471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.365471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.365471 (E_RNA) where: Base-Base interactions energy: -357.662 where: short stacking energy: -142.785 Base-Backbone interact. energy: -1.043 local terms energy: -122.660188 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -420.906970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.906970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.906970 (E_RNA) where: Base-Base interactions energy: -298.804 where: short stacking energy: -131.808 Base-Backbone interact. energy: 0.030 local terms energy: -122.133035 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -31.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -302.855332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.855332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.855332 (E_RNA) where: Base-Base interactions energy: -188.693 where: short stacking energy: -97.017 Base-Backbone interact. energy: 2.360 local terms energy: -116.523222 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -21.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -345.453823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.453823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.453823 (E_RNA) where: Base-Base interactions energy: -231.509 where: short stacking energy: -112.932 Base-Backbone interact. energy: -0.165 local terms energy: -113.780541 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -17.194 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: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -158.455313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.455313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.455313 (E_RNA) where: Base-Base interactions energy: -79.696 where: short stacking energy: -33.450 Base-Backbone interact. energy: 0.067 local terms energy: -78.826060 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: 10.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -143.215716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.215716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.215716 (E_RNA) where: Base-Base interactions energy: -67.133 where: short stacking energy: -46.153 Base-Backbone interact. energy: 0.302 local terms energy: -76.384630 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -0.921 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: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -535.786193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.786193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.786193 (E_RNA) where: Base-Base interactions energy: -372.901 where: short stacking energy: -160.027 Base-Backbone interact. energy: -1.089 local terms energy: -161.796667 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -21.685 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: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -499.093304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.093304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.093304 (E_RNA) where: Base-Base interactions energy: -341.704 where: short stacking energy: -142.981 Base-Backbone interact. energy: -0.213 local terms energy: -157.176810 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -484.443771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.443771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.443771 (E_RNA) where: Base-Base interactions energy: -339.153 where: short stacking energy: -158.061 Base-Backbone interact. energy: 0.984 local terms energy: -146.274907 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -480.989645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.989645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.989645 (E_RNA) where: Base-Base interactions energy: -343.157 where: short stacking energy: -139.308 Base-Backbone interact. energy: -0.402 local terms energy: -137.430785 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -459.820846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.820846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.820846 (E_RNA) where: Base-Base interactions energy: -319.243 where: short stacking energy: -145.661 Base-Backbone interact. energy: -0.996 local terms energy: -139.582238 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -425.034911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.034911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.034911 (E_RNA) where: Base-Base interactions energy: -302.062 where: short stacking energy: -121.418 Base-Backbone interact. energy: -0.108 local terms energy: -122.864985 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -279.525184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.525184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.525184 (E_RNA) where: Base-Base interactions energy: -158.466 where: short stacking energy: -81.769 Base-Backbone interact. energy: -0.529 local terms energy: -120.529843 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -11.195 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: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -338.074138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.074138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.074138 (E_RNA) where: Base-Base interactions energy: -231.249 where: short stacking energy: -104.440 Base-Backbone interact. energy: 1.426 local terms energy: -108.250801 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -6.848 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -173.714798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.714798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.714798 (E_RNA) where: Base-Base interactions energy: -74.851 where: short stacking energy: -62.057 Base-Backbone interact. energy: -0.435 local terms energy: -98.428539 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -8.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -139.655777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.655777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.655777 (E_RNA) where: Base-Base interactions energy: -58.112 where: short stacking energy: -40.602 Base-Backbone interact. energy: -0.536 local terms energy: -81.007676 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -6.065 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: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -537.795556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.795556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.795556 (E_RNA) where: Base-Base interactions energy: -365.106 where: short stacking energy: -156.101 Base-Backbone interact. energy: -0.741 local terms energy: -171.948587 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -497.482270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.482270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.482270 (E_RNA) where: Base-Base interactions energy: -331.734 where: short stacking energy: -157.872 Base-Backbone interact. energy: -0.111 local terms energy: -165.636998 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -491.158554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.158554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.158554 (E_RNA) where: Base-Base interactions energy: -347.373 where: short stacking energy: -132.986 Base-Backbone interact. energy: -1.609 local terms energy: -142.176610 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -477.847057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.847057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.847057 (E_RNA) where: Base-Base interactions energy: -323.853 where: short stacking energy: -153.246 Base-Backbone interact. energy: -0.090 local terms energy: -153.904855 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -44.708 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: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -435.538735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.538735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.538735 (E_RNA) where: Base-Base interactions energy: -301.437 where: short stacking energy: -130.749 Base-Backbone interact. energy: 0.589 local terms energy: -134.690353 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -433.089585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.089585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.089585 (E_RNA) where: Base-Base interactions energy: -300.149 where: short stacking energy: -130.896 Base-Backbone interact. energy: -0.520 local terms energy: -132.420511 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -28.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -371.541833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.541833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.541833 (E_RNA) where: Base-Base interactions energy: -253.848 where: short stacking energy: -121.139 Base-Backbone interact. energy: -0.720 local terms energy: -116.974622 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -28.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -300.742502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.742502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.742502 (E_RNA) where: Base-Base interactions energy: -186.397 where: short stacking energy: -93.338 Base-Backbone interact. energy: 0.810 local terms energy: -115.156030 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -16.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -158.116409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.116409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.116409 (E_RNA) where: Base-Base interactions energy: -66.844 where: short stacking energy: -50.784 Base-Backbone interact. energy: -0.568 local terms energy: -90.704394 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -13.361 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: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -153.667120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.667120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.667120 (E_RNA) where: Base-Base interactions energy: -60.524 where: short stacking energy: -57.230 Base-Backbone interact. energy: -0.561 local terms energy: -92.582940 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -8.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -544.860448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.860448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.860448 (E_RNA) where: Base-Base interactions energy: -379.149 where: short stacking energy: -152.211 Base-Backbone interact. energy: -0.204 local terms energy: -165.507361 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -44.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -499.679563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.679563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.679563 (E_RNA) where: Base-Base interactions energy: -351.120 where: short stacking energy: -137.769 Base-Backbone interact. energy: -1.180 local terms energy: -147.378789 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -488.072237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.072237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.072237 (E_RNA) where: Base-Base interactions energy: -339.307 where: short stacking energy: -152.548 Base-Backbone interact. energy: 0.717 local terms energy: -149.481646 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -487.518741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.518741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.518741 (E_RNA) where: Base-Base interactions energy: -329.223 where: short stacking energy: -151.614 Base-Backbone interact. energy: -0.205 local terms energy: -158.090780 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -43.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -418.781829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.781829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.781829 (E_RNA) where: Base-Base interactions energy: -294.941 where: short stacking energy: -127.807 Base-Backbone interact. energy: 0.212 local terms energy: -124.052646 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -19.251 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: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -447.677868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.677868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.677868 (E_RNA) where: Base-Base interactions energy: -321.216 where: short stacking energy: -125.437 Base-Backbone interact. energy: -1.065 local terms energy: -125.396623 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -27.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -365.599426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.599426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.599426 (E_RNA) where: Base-Base interactions energy: -249.677 where: short stacking energy: -114.039 Base-Backbone interact. energy: 0.718 local terms energy: -116.640449 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -19.549 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: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -277.506076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.506076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.506076 (E_RNA) where: Base-Base interactions energy: -160.878 where: short stacking energy: -80.779 Base-Backbone interact. energy: -0.268 local terms energy: -116.360170 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -15.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -166.682946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.682946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.682946 (E_RNA) where: Base-Base interactions energy: -70.386 where: short stacking energy: -67.026 Base-Backbone interact. energy: 0.282 local terms energy: -96.579673 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -13.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -169.319636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.319636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.319636 (E_RNA) where: Base-Base interactions energy: -69.278 where: short stacking energy: -35.233 Base-Backbone interact. energy: -0.064 local terms energy: -99.978074 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: 3.049 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: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -543.530000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.530000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.530000 (E_RNA) where: Base-Base interactions energy: -371.164 where: short stacking energy: -163.794 Base-Backbone interact. energy: -0.699 local terms energy: -171.667123 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -50.470 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: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -511.851781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.851781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.851781 (E_RNA) where: Base-Base interactions energy: -367.323 where: short stacking energy: -147.051 Base-Backbone interact. energy: -0.546 local terms energy: -143.982802 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -493.876506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.876506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.876506 (E_RNA) where: Base-Base interactions energy: -337.639 where: short stacking energy: -155.612 Base-Backbone interact. energy: -0.579 local terms energy: -155.658272 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -19.061 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: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -478.816139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.816139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.816139 (E_RNA) where: Base-Base interactions energy: -317.182 where: short stacking energy: -161.830 Base-Backbone interact. energy: 0.127 local terms energy: -161.760784 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -458.208935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.208935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.208935 (E_RNA) where: Base-Base interactions energy: -317.959 where: short stacking energy: -135.507 Base-Backbone interact. energy: -0.218 local terms energy: -140.032327 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -36.532 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: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -401.939914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.939914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.939914 (E_RNA) where: Base-Base interactions energy: -270.994 where: short stacking energy: -124.608 Base-Backbone interact. energy: -0.142 local terms energy: -130.804112 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -24.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -305.418948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.418948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.418948 (E_RNA) where: Base-Base interactions energy: -189.110 where: short stacking energy: -100.389 Base-Backbone interact. energy: -0.750 local terms energy: -115.558502 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -13.384 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: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -359.716437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.716437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.716437 (E_RNA) where: Base-Base interactions energy: -248.732 where: short stacking energy: -115.901 Base-Backbone interact. energy: 0.662 local terms energy: -111.647125 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -18.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -152.010401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.010401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.010401 (E_RNA) where: Base-Base interactions energy: -84.149 where: short stacking energy: -26.126 Base-Backbone interact. energy: 0.104 local terms energy: -67.965337 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: 8.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -157.300595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.300595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.300595 (E_RNA) where: Base-Base interactions energy: -63.884 where: short stacking energy: -40.306 Base-Backbone interact. energy: 1.505 local terms energy: -94.920763 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -1.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -550.383645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.383645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.383645 (E_RNA) where: Base-Base interactions energy: -373.229 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.718 local terms energy: -176.436488 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -518.837199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.837199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.837199 (E_RNA) where: Base-Base interactions energy: -367.541 where: short stacking energy: -155.791 Base-Backbone interact. energy: -0.434 local terms energy: -150.862404 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -503.666692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.666692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.666692 (E_RNA) where: Base-Base interactions energy: -341.847 where: short stacking energy: -153.960 Base-Backbone interact. energy: -0.405 local terms energy: -161.414270 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -48.699 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: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -486.851216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.851216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.851216 (E_RNA) where: Base-Base interactions energy: -326.165 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.746 local terms energy: -159.940169 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -479.997987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.997987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.997987 (E_RNA) where: Base-Base interactions energy: -334.273 where: short stacking energy: -141.034 Base-Backbone interact. energy: 0.006 local terms energy: -145.731191 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -394.088106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.088106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.088106 (E_RNA) where: Base-Base interactions energy: -267.600 where: short stacking energy: -104.732 Base-Backbone interact. energy: 0.117 local terms energy: -126.605355 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -25.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -286.851091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.851091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.851091 (E_RNA) where: Base-Base interactions energy: -181.243 where: short stacking energy: -84.364 Base-Backbone interact. energy: -0.263 local terms energy: -105.344781 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -11.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -334.676142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.676142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.676142 (E_RNA) where: Base-Base interactions energy: -219.819 where: short stacking energy: -94.097 Base-Backbone interact. energy: 0.424 local terms energy: -115.281279 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -160.628790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.628790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.628790 (E_RNA) where: Base-Base interactions energy: -64.960 where: short stacking energy: -51.323 Base-Backbone interact. energy: -0.105 local terms energy: -95.563206 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: 0.057 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: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -148.661863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.661863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.661863 (E_RNA) where: Base-Base interactions energy: -66.322 where: short stacking energy: -66.154 Base-Backbone interact. energy: 2.203 local terms energy: -84.542771 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -6.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -534.106842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.106842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.106842 (E_RNA) where: Base-Base interactions energy: -371.786 where: short stacking energy: -158.134 Base-Backbone interact. energy: -0.175 local terms energy: -162.145005 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -510.500028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.500028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.500028 (E_RNA) where: Base-Base interactions energy: -360.825 where: short stacking energy: -144.062 Base-Backbone interact. energy: -0.559 local terms energy: -149.116006 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -491.367658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.367658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.367658 (E_RNA) where: Base-Base interactions energy: -331.959 where: short stacking energy: -165.218 Base-Backbone interact. energy: -1.081 local terms energy: -158.327791 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -45.168 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: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -496.231891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.231891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.231891 (E_RNA) where: Base-Base interactions energy: -333.993 where: short stacking energy: -156.292 Base-Backbone interact. energy: -0.320 local terms energy: -161.919465 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -49.006 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: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -486.149952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.149952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.149952 (E_RNA) where: Base-Base interactions energy: -343.820 where: short stacking energy: -133.942 Base-Backbone interact. energy: -0.862 local terms energy: -141.468131 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -398.021045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.021045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.021045 (E_RNA) where: Base-Base interactions energy: -274.874 where: short stacking energy: -117.011 Base-Backbone interact. energy: 0.185 local terms energy: -123.332076 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -21.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -352.392173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.392173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.392173 (E_RNA) where: Base-Base interactions energy: -242.488 where: short stacking energy: -115.393 Base-Backbone interact. energy: -0.730 local terms energy: -109.174730 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -20.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -295.529779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.529779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.529779 (E_RNA) where: Base-Base interactions energy: -184.978 where: short stacking energy: -88.101 Base-Backbone interact. energy: -0.263 local terms energy: -110.287998 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -12.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -162.527092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.527092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.527092 (E_RNA) where: Base-Base interactions energy: -65.605 where: short stacking energy: -41.314 Base-Backbone interact. energy: -0.259 local terms energy: -96.662888 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: 0.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -142.629923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.629923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.629923 (E_RNA) where: Base-Base interactions energy: -59.339 where: short stacking energy: -48.347 Base-Backbone interact. energy: -0.299 local terms energy: -82.992106 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: 5.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -545.137080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.137080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.137080 (E_RNA) where: Base-Base interactions energy: -382.039 where: short stacking energy: -156.289 Base-Backbone interact. energy: -0.149 local terms energy: -162.948894 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -518.377729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.377729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.377729 (E_RNA) where: Base-Base interactions energy: -376.784 where: short stacking energy: -151.268 Base-Backbone interact. energy: -0.057 local terms energy: -141.536626 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -478.474754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.474754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.474754 (E_RNA) where: Base-Base interactions energy: -314.242 where: short stacking energy: -147.417 Base-Backbone interact. energy: 0.729 local terms energy: -164.961762 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -505.407048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.407048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.407048 (E_RNA) where: Base-Base interactions energy: -350.509 where: short stacking energy: -151.482 Base-Backbone interact. energy: -2.956 local terms energy: -151.942002 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -469.812860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.812860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.812860 (E_RNA) where: Base-Base interactions energy: -315.403 where: short stacking energy: -144.461 Base-Backbone interact. energy: -0.151 local terms energy: -154.258608 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -392.874212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.874212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.874212 (E_RNA) where: Base-Base interactions energy: -260.226 where: short stacking energy: -117.144 Base-Backbone interact. energy: -0.029 local terms energy: -132.619524 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -29.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -367.598837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.598837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.598837 (E_RNA) where: Base-Base interactions energy: -243.359 where: short stacking energy: -116.657 Base-Backbone interact. energy: -1.347 local terms energy: -122.893176 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -26.638 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: 273 Temperature: 1.250000 Total energy: -276.431760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.431760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.431760 (E_RNA) where: Base-Base interactions energy: -158.461 where: short stacking energy: -68.621 Base-Backbone interact. energy: -0.331 local terms energy: -117.639231 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -2.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -164.759469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.759469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.759469 (E_RNA) where: Base-Base interactions energy: -58.363 where: short stacking energy: -51.726 Base-Backbone interact. energy: -0.694 local terms energy: -105.702021 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -7.674 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: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -149.939340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.939340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.939340 (E_RNA) where: Base-Base interactions energy: -60.709 where: short stacking energy: -53.876 Base-Backbone interact. energy: 2.627 local terms energy: -91.858124 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -2.815 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: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -547.456126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.456126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.456126 (E_RNA) where: Base-Base interactions energy: -372.170 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.701 local terms energy: -174.585635 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -506.047095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.047095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.047095 (E_RNA) where: Base-Base interactions energy: -357.102 where: short stacking energy: -148.626 Base-Backbone interact. energy: -0.508 local terms energy: -148.437037 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -509.868449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.868449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.868449 (E_RNA) where: Base-Base interactions energy: -360.614 where: short stacking energy: -150.372 Base-Backbone interact. energy: -0.181 local terms energy: -149.072796 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -467.429748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.429748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.429748 (E_RNA) where: Base-Base interactions energy: -319.439 where: short stacking energy: -150.591 Base-Backbone interact. energy: -0.074 local terms energy: -147.916409 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -452.469710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.469710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.469710 (E_RNA) where: Base-Base interactions energy: -313.411 where: short stacking energy: -133.400 Base-Backbone interact. energy: -0.111 local terms energy: -138.947510 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -396.908616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.908616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.908616 (E_RNA) where: Base-Base interactions energy: -251.702 where: short stacking energy: -123.025 Base-Backbone interact. energy: -1.437 local terms energy: -143.769870 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -30.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -363.662330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.662330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.662330 (E_RNA) where: Base-Base interactions energy: -255.644 where: short stacking energy: -104.279 Base-Backbone interact. energy: 1.716 local terms energy: -109.734542 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: -16.788 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: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -263.805301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.805301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.805301 (E_RNA) where: Base-Base interactions energy: -161.484 where: short stacking energy: -90.408 Base-Backbone interact. energy: 5.398 local terms energy: -107.718756 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -15.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -159.517203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.517203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.517203 (E_RNA) where: Base-Base interactions energy: -75.148 where: short stacking energy: -63.225 Base-Backbone interact. energy: -0.274 local terms energy: -84.095322 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -2.819 tors. eta vs tors. theta energy: 1.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -184.638382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.638382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.638382 (E_RNA) where: Base-Base interactions energy: -92.071 where: short stacking energy: -50.785 Base-Backbone interact. energy: -0.601 local terms energy: -91.966802 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: 1.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -547.694544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.694544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.694544 (E_RNA) where: Base-Base interactions energy: -378.885 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.139 local terms energy: -168.671369 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -497.031633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.031633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.031633 (E_RNA) where: Base-Base interactions energy: -353.380 where: short stacking energy: -148.256 Base-Backbone interact. energy: -0.303 local terms energy: -143.348209 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -503.830029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.830029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.830029 (E_RNA) where: Base-Base interactions energy: -345.318 where: short stacking energy: -157.545 Base-Backbone interact. energy: 0.400 local terms energy: -158.912408 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -478.597204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.597204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.597204 (E_RNA) where: Base-Base interactions energy: -335.936 where: short stacking energy: -151.301 Base-Backbone interact. energy: -0.639 local terms energy: -142.023008 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -448.503456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.503456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.503456 (E_RNA) where: Base-Base interactions energy: -303.949 where: short stacking energy: -142.791 Base-Backbone interact. energy: -0.275 local terms energy: -144.279210 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -405.459107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.459107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.459107 (E_RNA) where: Base-Base interactions energy: -281.046 where: short stacking energy: -122.999 Base-Backbone interact. energy: -1.606 local terms energy: -122.806839 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -29.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -372.757219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.757219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.757219 (E_RNA) where: Base-Base interactions energy: -252.217 where: short stacking energy: -106.239 Base-Backbone interact. energy: -1.646 local terms energy: -118.893670 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -25.285 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: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -271.660475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.660475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.660475 (E_RNA) where: Base-Base interactions energy: -168.302 where: short stacking energy: -69.257 Base-Backbone interact. energy: -0.429 local terms energy: -102.929812 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -4.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -162.718495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.718495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.718495 (E_RNA) where: Base-Base interactions energy: -69.391 where: short stacking energy: -52.577 Base-Backbone interact. energy: -1.011 local terms energy: -92.316619 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: 0.986 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: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -148.957289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.957289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.957289 (E_RNA) where: Base-Base interactions energy: -49.377 where: short stacking energy: -43.263 Base-Backbone interact. energy: -1.602 local terms energy: -97.978816 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -11.445 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: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -545.692535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.692535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.692535 (E_RNA) where: Base-Base interactions energy: -379.726 where: short stacking energy: -156.025 Base-Backbone interact. energy: -0.381 local terms energy: -165.586293 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -520.344813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.344813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.344813 (E_RNA) where: Base-Base interactions energy: -366.392 where: short stacking energy: -154.087 Base-Backbone interact. energy: -0.678 local terms energy: -153.275319 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -487.600259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.600259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.600259 (E_RNA) where: Base-Base interactions energy: -330.778 where: short stacking energy: -137.102 Base-Backbone interact. energy: -0.383 local terms energy: -156.439172 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -509.271772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.271772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.271772 (E_RNA) where: Base-Base interactions energy: -363.432 where: short stacking energy: -154.882 Base-Backbone interact. energy: -1.645 local terms energy: -144.195161 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -459.227722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.227722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.227722 (E_RNA) where: Base-Base interactions energy: -292.561 where: short stacking energy: -143.983 Base-Backbone interact. energy: 3.325 local terms energy: -169.990837 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -43.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -412.999787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.999787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.999787 (E_RNA) where: Base-Base interactions energy: -278.381 where: short stacking energy: -109.596 Base-Backbone interact. energy: -0.441 local terms energy: -134.177468 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -27.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -300.166683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.166683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.166683 (E_RNA) where: Base-Base interactions energy: -185.313 where: short stacking energy: -84.405 Base-Backbone interact. energy: -0.470 local terms energy: -114.384220 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -12.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -340.698463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.698463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.698463 (E_RNA) where: Base-Base interactions energy: -220.553 where: short stacking energy: -91.106 Base-Backbone interact. energy: -0.174 local terms energy: -119.970763 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -18.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -165.723374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.723374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.723374 (E_RNA) where: Base-Base interactions energy: -83.004 where: short stacking energy: -65.253 Base-Backbone interact. energy: -0.021 local terms energy: -82.697779 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -12.251 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -5.173 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: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -151.530620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.530620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.530620 (E_RNA) where: Base-Base interactions energy: -65.683 where: short stacking energy: -54.233 Base-Backbone interact. energy: -0.517 local terms energy: -85.330354 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -0.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -547.214513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.214513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.214513 (E_RNA) where: Base-Base interactions energy: -377.415 where: short stacking energy: -161.318 Base-Backbone interact. energy: -0.128 local terms energy: -169.671684 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -515.351529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.351529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.351529 (E_RNA) where: Base-Base interactions energy: -361.726 where: short stacking energy: -158.977 Base-Backbone interact. energy: 0.595 local terms energy: -154.220156 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -40.461 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: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -485.828038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.828038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.828038 (E_RNA) where: Base-Base interactions energy: -331.531 where: short stacking energy: -140.563 Base-Backbone interact. energy: -0.318 local terms energy: -153.979287 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -494.708931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.708931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.708931 (E_RNA) where: Base-Base interactions energy: -351.942 where: short stacking energy: -148.867 Base-Backbone interact. energy: -0.984 local terms energy: -141.782994 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -34.168 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: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -465.674922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.674922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.674922 (E_RNA) where: Base-Base interactions energy: -317.375 where: short stacking energy: -147.035 Base-Backbone interact. energy: -1.247 local terms energy: -147.052846 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -426.393924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.393924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.393924 (E_RNA) where: Base-Base interactions energy: -300.122 where: short stacking energy: -110.223 Base-Backbone interact. energy: 0.342 local terms energy: -126.614038 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -26.180 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: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -330.347742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.347742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.347742 (E_RNA) where: Base-Base interactions energy: -221.950 where: short stacking energy: -91.179 Base-Backbone interact. energy: -0.239 local terms energy: -108.158374 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -12.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -339.401823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.401823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.401823 (E_RNA) where: Base-Base interactions energy: -234.968 where: short stacking energy: -89.685 Base-Backbone interact. energy: -0.652 local terms energy: -103.781485 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -7.457 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: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -156.761589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.761589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.761589 (E_RNA) where: Base-Base interactions energy: -68.373 where: short stacking energy: -53.007 Base-Backbone interact. energy: -0.426 local terms energy: -87.962264 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -0.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -155.055786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.055786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.055786 (E_RNA) where: Base-Base interactions energy: -62.922 where: short stacking energy: -40.613 Base-Backbone interact. energy: 0.225 local terms energy: -92.358897 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -3.263 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: 278 Temperature: 0.900000 Total energy: -521.120418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.120418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.120418 (E_RNA) where: Base-Base interactions energy: -362.351 where: short stacking energy: -149.399 Base-Backbone interact. energy: -0.404 local terms energy: -158.364603 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -42.458 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: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -539.744217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.744217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.744217 (E_RNA) where: Base-Base interactions energy: -376.204 where: short stacking energy: -156.638 Base-Backbone interact. energy: -1.786 local terms energy: -161.753890 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -43.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -492.413615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.413615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.413615 (E_RNA) where: Base-Base interactions energy: -342.142 where: short stacking energy: -147.276 Base-Backbone interact. energy: -1.586 local terms energy: -148.686319 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -36.703 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: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -467.558569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.558569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.558569 (E_RNA) where: Base-Base interactions energy: -311.393 where: short stacking energy: -153.609 Base-Backbone interact. energy: -0.422 local terms energy: -155.743646 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -463.974557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.974557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.974557 (E_RNA) where: Base-Base interactions energy: -320.387 where: short stacking energy: -146.828 Base-Backbone interact. energy: -0.474 local terms energy: -143.113312 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -39.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -409.637493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.637493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.637493 (E_RNA) where: Base-Base interactions energy: -288.812 where: short stacking energy: -115.836 Base-Backbone interact. energy: -1.418 local terms energy: -119.407582 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -26.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -325.338297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.338297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.338297 (E_RNA) where: Base-Base interactions energy: -222.447 where: short stacking energy: -94.831 Base-Backbone interact. energy: -0.430 local terms energy: -102.460999 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -13.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -291.033341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.033341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.033341 (E_RNA) where: Base-Base interactions energy: -189.950 where: short stacking energy: -75.603 Base-Backbone interact. energy: 0.821 local terms energy: -101.904607 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -8.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -150.382056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.382056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.382056 (E_RNA) where: Base-Base interactions energy: -61.187 where: short stacking energy: -57.140 Base-Backbone interact. energy: 3.082 local terms energy: -92.277244 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: 0.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -161.196017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.196017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.196017 (E_RNA) where: Base-Base interactions energy: -59.014 where: short stacking energy: -43.982 Base-Backbone interact. energy: -1.834 local terms energy: -100.347807 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: 2.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -533.244204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.244204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.244204 (E_RNA) where: Base-Base interactions energy: -364.775 where: short stacking energy: -160.341 Base-Backbone interact. energy: -0.937 local terms energy: -167.532029 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -43.982 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: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -527.553689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.553689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.553689 (E_RNA) where: Base-Base interactions energy: -367.763 where: short stacking energy: -155.222 Base-Backbone interact. energy: -0.169 local terms energy: -159.621429 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -502.067128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.067128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.067128 (E_RNA) where: Base-Base interactions energy: -351.412 where: short stacking energy: -147.701 Base-Backbone interact. energy: -0.963 local terms energy: -149.691519 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -455.263859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.263859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.263859 (E_RNA) where: Base-Base interactions energy: -300.421 where: short stacking energy: -150.862 Base-Backbone interact. energy: -0.279 local terms energy: -154.563584 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -45.157 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: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -472.038024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.038024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.038024 (E_RNA) where: Base-Base interactions energy: -320.890 where: short stacking energy: -153.902 Base-Backbone interact. energy: -0.156 local terms energy: -150.991873 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -381.774581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.774581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.774581 (E_RNA) where: Base-Base interactions energy: -248.484 where: short stacking energy: -116.687 Base-Backbone interact. energy: -0.510 local terms energy: -132.780970 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -349.035450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.035450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.035450 (E_RNA) where: Base-Base interactions energy: -226.802 where: short stacking energy: -102.847 Base-Backbone interact. energy: -0.287 local terms energy: -121.946588 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -19.151 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: -268.988730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.988730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.988730 (E_RNA) where: Base-Base interactions energy: -154.390 where: short stacking energy: -72.884 Base-Backbone interact. energy: -0.266 local terms energy: -114.332242 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -13.789 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: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -185.020880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.020880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.020880 (E_RNA) where: Base-Base interactions energy: -77.947 where: short stacking energy: -54.362 Base-Backbone interact. energy: 0.463 local terms energy: -107.537223 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -9.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -154.084436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.084436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.084436 (E_RNA) where: Base-Base interactions energy: -54.629 where: short stacking energy: -43.683 Base-Backbone interact. energy: -0.357 local terms energy: -99.098401 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -4.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -549.325893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.325893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.325893 (E_RNA) where: Base-Base interactions energy: -394.344 where: short stacking energy: -167.318 Base-Backbone interact. energy: -0.118 local terms energy: -154.862961 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -531.432779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.432779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.432779 (E_RNA) where: Base-Base interactions energy: -371.738 where: short stacking energy: -154.998 Base-Backbone interact. energy: -0.200 local terms energy: -159.495156 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -24.319 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: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -487.753158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.753158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.753158 (E_RNA) where: Base-Base interactions energy: -340.375 where: short stacking energy: -144.723 Base-Backbone interact. energy: -1.408 local terms energy: -145.970597 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -34.315 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: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -451.034954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.034954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.034954 (E_RNA) where: Base-Base interactions energy: -304.673 where: short stacking energy: -137.157 Base-Backbone interact. energy: -0.920 local terms energy: -145.441739 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -464.043052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.043052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.043052 (E_RNA) where: Base-Base interactions energy: -319.203 where: short stacking energy: -143.615 Base-Backbone interact. energy: -0.216 local terms energy: -144.623920 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -386.710037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.710037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.710037 (E_RNA) where: Base-Base interactions energy: -263.925 where: short stacking energy: -117.570 Base-Backbone interact. energy: 0.892 local terms energy: -123.676667 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -31.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -345.527868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.527868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.527868 (E_RNA) where: Base-Base interactions energy: -224.741 where: short stacking energy: -104.187 Base-Backbone interact. energy: -0.604 local terms energy: -120.183704 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -276.178180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.178180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.178180 (E_RNA) where: Base-Base interactions energy: -164.991 where: short stacking energy: -100.116 Base-Backbone interact. energy: -0.488 local terms energy: -110.699052 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -18.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -150.979307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.979307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.979307 (E_RNA) where: Base-Base interactions energy: -61.944 where: short stacking energy: -49.698 Base-Backbone interact. energy: 2.057 local terms energy: -91.092464 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -1.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -158.088851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.088851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.088851 (E_RNA) where: Base-Base interactions energy: -60.204 where: short stacking energy: -60.204 Base-Backbone interact. energy: -0.209 local terms energy: -97.676166 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -10.278 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: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -545.315198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.315198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.315198 (E_RNA) where: Base-Base interactions energy: -379.008 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.253 local terms energy: -166.053848 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -520.086283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.086283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.086283 (E_RNA) where: Base-Base interactions energy: -357.828 where: short stacking energy: -157.662 Base-Backbone interact. energy: -1.037 local terms energy: -161.221703 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -42.901 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: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -510.384292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.384292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.384292 (E_RNA) where: Base-Base interactions energy: -355.040 where: short stacking energy: -150.222 Base-Backbone interact. energy: -0.082 local terms energy: -155.262934 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -462.002539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.002539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.002539 (E_RNA) where: Base-Base interactions energy: -315.427 where: short stacking energy: -139.701 Base-Backbone interact. energy: -0.153 local terms energy: -146.422815 where: bonds (distance) C4'-P energy: -33.044 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -36.658 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: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -439.931260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.931260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.931260 (E_RNA) where: Base-Base interactions energy: -292.052 where: short stacking energy: -140.909 Base-Backbone interact. energy: 1.206 local terms energy: -149.085215 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -395.912713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.912713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.912713 (E_RNA) where: Base-Base interactions energy: -259.837 where: short stacking energy: -125.091 Base-Backbone interact. energy: -0.203 local terms energy: -135.871892 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -339.099266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.099266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.099266 (E_RNA) where: Base-Base interactions energy: -235.639 where: short stacking energy: -97.063 Base-Backbone interact. energy: -0.333 local terms energy: -103.126603 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -17.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -298.986921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.986921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.986921 (E_RNA) where: Base-Base interactions energy: -171.744 where: short stacking energy: -98.244 Base-Backbone interact. energy: -1.141 local terms energy: -126.102465 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -21.930 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: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -156.250083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.250083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.250083 (E_RNA) where: Base-Base interactions energy: -57.817 where: short stacking energy: -46.481 Base-Backbone interact. energy: -0.394 local terms energy: -98.039216 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -6.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -159.051947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.051947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.051947 (E_RNA) where: Base-Base interactions energy: -65.356 where: short stacking energy: -44.359 Base-Backbone interact. energy: -1.119 local terms energy: -92.576886 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -4.732 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: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -523.210253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.210253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.210253 (E_RNA) where: Base-Base interactions energy: -357.545 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.225 local terms energy: -165.439734 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -534.160407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.160407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.160407 (E_RNA) where: Base-Base interactions energy: -374.571 where: short stacking energy: -154.126 Base-Backbone interact. energy: -1.047 local terms energy: -158.543072 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -515.309689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.309689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.309689 (E_RNA) where: Base-Base interactions energy: -355.435 where: short stacking energy: -148.109 Base-Backbone interact. energy: -1.181 local terms energy: -158.693167 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -43.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -458.383799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.383799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.383799 (E_RNA) where: Base-Base interactions energy: -314.970 where: short stacking energy: -142.824 Base-Backbone interact. energy: -0.082 local terms energy: -143.331540 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -435.207274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.207274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.207274 (E_RNA) where: Base-Base interactions energy: -298.298 where: short stacking energy: -127.394 Base-Backbone interact. energy: -0.415 local terms energy: -136.493812 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -387.418414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.418414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.418414 (E_RNA) where: Base-Base interactions energy: -257.231 where: short stacking energy: -114.975 Base-Backbone interact. energy: -0.232 local terms energy: -129.955824 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -296.154354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.154354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.154354 (E_RNA) where: Base-Base interactions energy: -180.530 where: short stacking energy: -87.221 Base-Backbone interact. energy: -0.588 local terms energy: -115.036663 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -17.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -353.111576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.111576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.111576 (E_RNA) where: Base-Base interactions energy: -226.766 where: short stacking energy: -100.217 Base-Backbone interact. energy: -0.547 local terms energy: -125.798078 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -22.377 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: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -183.077075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.077075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.077075 (E_RNA) where: Base-Base interactions energy: -91.958 where: short stacking energy: -60.958 Base-Backbone interact. energy: -0.957 local terms energy: -90.162300 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: 2.514 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: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -145.727119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.727119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.727119 (E_RNA) where: Base-Base interactions energy: -64.018 where: short stacking energy: -48.170 Base-Backbone interact. energy: -0.688 local terms energy: -81.021342 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -0.817 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: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -531.867781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.867781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.867781 (E_RNA) where: Base-Base interactions energy: -366.891 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.258 local terms energy: -164.718640 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -543.642494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.642494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.642494 (E_RNA) where: Base-Base interactions energy: -381.545 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.128 local terms energy: -161.969910 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -34.836 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -499.454884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.454884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.454884 (E_RNA) where: Base-Base interactions energy: -349.282 where: short stacking energy: -142.706 Base-Backbone interact. energy: -0.609 local terms energy: -149.563619 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -462.930735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.930735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.930735 (E_RNA) where: Base-Base interactions energy: -317.571 where: short stacking energy: -153.682 Base-Backbone interact. energy: -0.070 local terms energy: -145.289395 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -458.100090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.100090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.100090 (E_RNA) where: Base-Base interactions energy: -313.911 where: short stacking energy: -138.564 Base-Backbone interact. energy: -0.178 local terms energy: -144.011440 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -411.595402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.595402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.595402 (E_RNA) where: Base-Base interactions energy: -288.512 where: short stacking energy: -129.308 Base-Backbone interact. energy: 1.526 local terms energy: -124.608822 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -25.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -342.000213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.000213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.000213 (E_RNA) where: Base-Base interactions energy: -219.043 where: short stacking energy: -107.592 Base-Backbone interact. energy: -0.185 local terms energy: -122.771826 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -25.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -334.194122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.194122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.194122 (E_RNA) where: Base-Base interactions energy: -233.384 where: short stacking energy: -84.812 Base-Backbone interact. energy: -1.297 local terms energy: -99.513177 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -14.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -152.637247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.637247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.637247 (E_RNA) where: Base-Base interactions energy: -67.297 where: short stacking energy: -47.509 Base-Backbone interact. energy: -0.895 local terms energy: -84.444859 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: 5.292 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: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -147.984557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.984557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.984557 (E_RNA) where: Base-Base interactions energy: -63.134 where: short stacking energy: -46.134 Base-Backbone interact. energy: 0.398 local terms energy: -85.248888 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -5.450 tors. eta vs tors. theta energy: -2.241 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: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -548.531434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.531434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.531434 (E_RNA) where: Base-Base interactions energy: -378.376 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.217 local terms energy: -169.937994 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -532.005403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.005403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.005403 (E_RNA) where: Base-Base interactions energy: -373.325 where: short stacking energy: -161.797 Base-Backbone interact. energy: 0.384 local terms energy: -159.064176 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -504.734671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.734671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.734671 (E_RNA) where: Base-Base interactions energy: -348.505 where: short stacking energy: -146.175 Base-Backbone interact. energy: -0.278 local terms energy: -155.951657 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -471.221422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.221422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.221422 (E_RNA) where: Base-Base interactions energy: -312.153 where: short stacking energy: -149.769 Base-Backbone interact. energy: -0.122 local terms energy: -158.946685 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -454.936714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.936714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.936714 (E_RNA) where: Base-Base interactions energy: -302.684 where: short stacking energy: -136.176 Base-Backbone interact. energy: 1.275 local terms energy: -153.527491 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -38.984 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: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -408.007766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.007766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.007766 (E_RNA) where: Base-Base interactions energy: -274.202 where: short stacking energy: -117.078 Base-Backbone interact. energy: -0.073 local terms energy: -133.733528 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -29.605 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: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -366.863584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.863584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.863584 (E_RNA) where: Base-Base interactions energy: -241.914 where: short stacking energy: -97.675 Base-Backbone interact. energy: -0.642 local terms energy: -124.307550 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -21.958 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: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -349.463891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.463891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.463891 (E_RNA) where: Base-Base interactions energy: -231.683 where: short stacking energy: -105.521 Base-Backbone interact. energy: -0.215 local terms energy: -117.565935 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -156.160381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.160381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.160381 (E_RNA) where: Base-Base interactions energy: -56.581 where: short stacking energy: -57.669 Base-Backbone interact. energy: -0.826 local terms energy: -98.753038 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -14.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -149.291920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.291920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.291920 (E_RNA) where: Base-Base interactions energy: -61.512 where: short stacking energy: -46.441 Base-Backbone interact. energy: -0.175 local terms energy: -87.604807 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -1.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -544.140766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.140766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.140766 (E_RNA) where: Base-Base interactions energy: -383.700 where: short stacking energy: -159.832 Base-Backbone interact. energy: -0.342 local terms energy: -160.098410 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -44.439 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: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -513.543738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.543738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.543738 (E_RNA) where: Base-Base interactions energy: -359.695 where: short stacking energy: -154.208 Base-Backbone interact. energy: -0.173 local terms energy: -153.675554 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -42.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -519.039433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.039433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.039433 (E_RNA) where: Base-Base interactions energy: -362.084 where: short stacking energy: -158.242 Base-Backbone interact. energy: 1.099 local terms energy: -158.054045 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -43.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -463.081624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.081624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.081624 (E_RNA) where: Base-Base interactions energy: -310.701 where: short stacking energy: -146.147 Base-Backbone interact. energy: -1.473 local terms energy: -150.907853 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -39.978 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: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -452.782425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.782425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.782425 (E_RNA) where: Base-Base interactions energy: -312.650 where: short stacking energy: -146.689 Base-Backbone interact. energy: -0.033 local terms energy: -140.099099 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -403.451531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.451531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.451531 (E_RNA) where: Base-Base interactions energy: -261.445 where: short stacking energy: -105.670 Base-Backbone interact. energy: 1.603 local terms energy: -143.609499 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -27.634 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: 285 Temperature: 1.200000 Total energy: -390.149564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.149564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.149564 (E_RNA) where: Base-Base interactions energy: -266.273 where: short stacking energy: -128.625 Base-Backbone interact. energy: -0.258 local terms energy: -123.618028 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -26.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -340.578858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.578858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.578858 (E_RNA) where: Base-Base interactions energy: -221.785 where: short stacking energy: -105.420 Base-Backbone interact. energy: -0.758 local terms energy: -118.035609 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -21.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -158.449855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.449855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.449855 (E_RNA) where: Base-Base interactions energy: -73.840 where: short stacking energy: -57.426 Base-Backbone interact. energy: -0.074 local terms energy: -84.535992 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -10.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -139.177186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.177186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.177186 (E_RNA) where: Base-Base interactions energy: -50.982 where: short stacking energy: -44.393 Base-Backbone interact. energy: -0.823 local terms energy: -87.372426 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -0.650 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: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -550.933773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.933773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.933773 (E_RNA) where: Base-Base interactions energy: -384.333 where: short stacking energy: -172.229 Base-Backbone interact. energy: -0.164 local terms energy: -166.436117 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -516.396176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.396176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.396176 (E_RNA) where: Base-Base interactions energy: -366.317 where: short stacking energy: -153.088 Base-Backbone interact. energy: -0.897 local terms energy: -149.182175 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -42.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -527.477525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.477525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.477525 (E_RNA) where: Base-Base interactions energy: -365.639 where: short stacking energy: -168.696 Base-Backbone interact. energy: -2.075 local terms energy: -159.763463 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -467.369282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.369282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.369282 (E_RNA) where: Base-Base interactions energy: -309.938 where: short stacking energy: -138.523 Base-Backbone interact. energy: -1.457 local terms energy: -155.974113 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -448.517914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.517914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.517914 (E_RNA) where: Base-Base interactions energy: -310.359 where: short stacking energy: -149.591 Base-Backbone interact. energy: -1.110 local terms energy: -137.048844 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -389.933933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.933933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.933933 (E_RNA) where: Base-Base interactions energy: -260.926 where: short stacking energy: -110.236 Base-Backbone interact. energy: -0.384 local terms energy: -128.623443 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -27.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -350.115336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.115336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.115336 (E_RNA) where: Base-Base interactions energy: -223.811 where: short stacking energy: -104.205 Base-Backbone interact. energy: -0.598 local terms energy: -125.706572 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -27.776 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: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -383.601029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.601029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.601029 (E_RNA) where: Base-Base interactions energy: -253.746 where: short stacking energy: -107.786 Base-Backbone interact. energy: -1.159 local terms energy: -128.695876 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -25.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -160.145880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.145880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.145880 (E_RNA) where: Base-Base interactions energy: -63.782 where: short stacking energy: -51.190 Base-Backbone interact. energy: 1.536 local terms energy: -97.899929 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -7.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -144.528561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.528561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.528561 (E_RNA) where: Base-Base interactions energy: -49.178 where: short stacking energy: -36.515 Base-Backbone interact. energy: -0.687 local terms energy: -94.663952 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: 1.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -543.692463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.692463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.692463 (E_RNA) where: Base-Base interactions energy: -387.896 where: short stacking energy: -159.070 Base-Backbone interact. energy: -0.252 local terms energy: -155.544019 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -46.660 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: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -531.223719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.223719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.223719 (E_RNA) where: Base-Base interactions energy: -360.117 where: short stacking energy: -160.804 Base-Backbone interact. energy: -0.980 local terms energy: -170.127191 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -35.961 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -504.445214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.445214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.445214 (E_RNA) where: Base-Base interactions energy: -353.395 where: short stacking energy: -158.572 Base-Backbone interact. energy: -0.868 local terms energy: -150.182616 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -468.808172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.808172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.808172 (E_RNA) where: Base-Base interactions energy: -318.749 where: short stacking energy: -140.508 Base-Backbone interact. energy: -0.307 local terms energy: -149.752235 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -445.486647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.486647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.486647 (E_RNA) where: Base-Base interactions energy: -310.963 where: short stacking energy: -136.995 Base-Backbone interact. energy: -0.841 local terms energy: -133.683491 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -402.550426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.550426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.550426 (E_RNA) where: Base-Base interactions energy: -279.059 where: short stacking energy: -112.984 Base-Backbone interact. energy: -0.253 local terms energy: -123.238324 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -20.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -382.659105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.659105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.659105 (E_RNA) where: Base-Base interactions energy: -256.425 where: short stacking energy: -119.063 Base-Backbone interact. energy: -0.093 local terms energy: -126.141280 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -28.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -375.150983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.150983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.150983 (E_RNA) where: Base-Base interactions energy: -259.144 where: short stacking energy: -106.766 Base-Backbone interact. energy: 3.925 local terms energy: -119.931883 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -29.498 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: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -157.687819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.687819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.687819 (E_RNA) where: Base-Base interactions energy: -61.280 where: short stacking energy: -62.080 Base-Backbone interact. energy: -0.642 local terms energy: -95.765791 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -4.314 tors. eta vs tors. theta energy: -6.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -158.719410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.719410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.719410 (E_RNA) where: Base-Base interactions energy: -60.386 where: short stacking energy: -48.493 Base-Backbone interact. energy: -1.104 local terms energy: -97.229419 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: 0.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -552.526189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.526189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.526189 (E_RNA) where: Base-Base interactions energy: -387.117 where: short stacking energy: -160.493 Base-Backbone interact. energy: -0.654 local terms energy: -164.755192 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -541.974775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.974775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.974775 (E_RNA) where: Base-Base interactions energy: -385.729 where: short stacking energy: -166.109 Base-Backbone interact. energy: -2.410 local terms energy: -153.835296 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -507.969296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.969296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.969296 (E_RNA) where: Base-Base interactions energy: -360.061 where: short stacking energy: -153.350 Base-Backbone interact. energy: -0.083 local terms energy: -147.824889 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -39.285 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: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -458.172457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.172457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.172457 (E_RNA) where: Base-Base interactions energy: -313.861 where: short stacking energy: -155.418 Base-Backbone interact. energy: -0.382 local terms energy: -143.929553 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -39.960 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: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -472.741229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.741229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.741229 (E_RNA) where: Base-Base interactions energy: -314.776 where: short stacking energy: -153.932 Base-Backbone interact. energy: 0.993 local terms energy: -158.959181 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -43.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -394.570435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.570435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.570435 (E_RNA) where: Base-Base interactions energy: -257.044 where: short stacking energy: -124.915 Base-Backbone interact. energy: -0.653 local terms energy: -136.873475 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -24.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -399.619108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.619108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.619108 (E_RNA) where: Base-Base interactions energy: -262.234 where: short stacking energy: -125.605 Base-Backbone interact. energy: -0.105 local terms energy: -137.279759 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -26.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -372.922862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.922862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.922862 (E_RNA) where: Base-Base interactions energy: -247.294 where: short stacking energy: -114.006 Base-Backbone interact. energy: -0.259 local terms energy: -125.370121 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -30.112 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: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -170.423460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.423460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.423460 (E_RNA) where: Base-Base interactions energy: -68.393 where: short stacking energy: -59.167 Base-Backbone interact. energy: 0.146 local terms energy: -102.176248 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -10.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -154.929145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.929145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.929145 (E_RNA) where: Base-Base interactions energy: -66.586 where: short stacking energy: -58.269 Base-Backbone interact. energy: -0.491 local terms energy: -87.852027 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -3.696 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: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -550.070401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.070401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.070401 (E_RNA) where: Base-Base interactions energy: -385.785 where: short stacking energy: -168.350 Base-Backbone interact. energy: -0.934 local terms energy: -163.350938 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -43.712 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: 289 Temperature: 0.950000 Total energy: -516.044970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.044970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.044970 (E_RNA) where: Base-Base interactions energy: -377.005 where: short stacking energy: -152.331 Base-Backbone interact. energy: -0.127 local terms energy: -138.913348 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -41.263 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: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -526.463099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.463099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.463099 (E_RNA) where: Base-Base interactions energy: -368.020 where: short stacking energy: -166.548 Base-Backbone interact. energy: -0.482 local terms energy: -157.960787 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -480.740915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.740915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.740915 (E_RNA) where: Base-Base interactions energy: -323.095 where: short stacking energy: -151.344 Base-Backbone interact. energy: -0.275 local terms energy: -157.370842 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -43.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -462.340106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.340106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.340106 (E_RNA) where: Base-Base interactions energy: -301.909 where: short stacking energy: -139.680 Base-Backbone interact. energy: -1.647 local terms energy: -158.783752 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -43.138 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: 289 Temperature: 1.150000 Total energy: -406.040444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.040444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.040444 (E_RNA) where: Base-Base interactions energy: -278.729 where: short stacking energy: -122.784 Base-Backbone interact. energy: -1.213 local terms energy: -126.097854 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -365.417657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.417657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.417657 (E_RNA) where: Base-Base interactions energy: -231.622 where: short stacking energy: -92.643 Base-Backbone interact. energy: -0.441 local terms energy: -133.354217 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -20.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -289.859011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.859011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.859011 (E_RNA) where: Base-Base interactions energy: -174.856 where: short stacking energy: -95.623 Base-Backbone interact. energy: -0.359 local terms energy: -114.644198 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -22.190 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: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -156.047143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.047143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.047143 (E_RNA) where: Base-Base interactions energy: -48.276 where: short stacking energy: -48.576 Base-Backbone interact. energy: -0.449 local terms energy: -107.321366 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -11.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -138.351654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.351654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.351654 (E_RNA) where: Base-Base interactions energy: -58.908 where: short stacking energy: -53.163 Base-Backbone interact. energy: -0.828 local terms energy: -78.615372 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -7.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -514.340146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.340146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.340146 (E_RNA) where: Base-Base interactions energy: -353.224 where: short stacking energy: -140.517 Base-Backbone interact. energy: -0.550 local terms energy: -160.566298 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -40.207 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: 290 Temperature: 0.950000 Total energy: -543.228824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.228824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.228824 (E_RNA) where: Base-Base interactions energy: -371.400 where: short stacking energy: -157.051 Base-Backbone interact. energy: 0.108 local terms energy: -171.936241 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -462.406635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.406635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.406635 (E_RNA) where: Base-Base interactions energy: -304.918 where: short stacking energy: -141.045 Base-Backbone interact. energy: -0.816 local terms energy: -156.672518 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -507.060466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.060466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.060466 (E_RNA) where: Base-Base interactions energy: -354.756 where: short stacking energy: -152.207 Base-Backbone interact. energy: -0.281 local terms energy: -152.023983 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -43.276 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: 290 Temperature: 1.100000 Total energy: -415.246652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.246652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.246652 (E_RNA) where: Base-Base interactions energy: -273.727 where: short stacking energy: -129.283 Base-Backbone interact. energy: -0.958 local terms energy: -140.561415 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -32.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -444.073361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.073361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.073361 (E_RNA) where: Base-Base interactions energy: -301.635 where: short stacking energy: -140.225 Base-Backbone interact. energy: 1.224 local terms energy: -143.662743 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -317.541209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.541209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.541209 (E_RNA) where: Base-Base interactions energy: -191.759 where: short stacking energy: -101.656 Base-Backbone interact. energy: -0.205 local terms energy: -125.577303 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -27.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -349.065022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.065022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.065022 (E_RNA) where: Base-Base interactions energy: -222.243 where: short stacking energy: -97.515 Base-Backbone interact. energy: -0.544 local terms energy: -126.277839 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -21.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -145.115675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.115675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.115675 (E_RNA) where: Base-Base interactions energy: -49.393 where: short stacking energy: -42.985 Base-Backbone interact. energy: -0.684 local terms energy: -95.039329 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -4.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -148.309101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.309101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.309101 (E_RNA) where: Base-Base interactions energy: -68.873 where: short stacking energy: -48.686 Base-Backbone interact. energy: 0.067 local terms energy: -79.503396 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: 1.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -522.614343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.614343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.614343 (E_RNA) where: Base-Base interactions energy: -355.027 where: short stacking energy: -149.827 Base-Backbone interact. energy: -0.270 local terms energy: -167.317035 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -44.616 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: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -541.595300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.595300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.595300 (E_RNA) where: Base-Base interactions energy: -376.418 where: short stacking energy: -167.090 Base-Backbone interact. energy: -0.092 local terms energy: -165.085420 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -503.419784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.419784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.419784 (E_RNA) where: Base-Base interactions energy: -357.189 where: short stacking energy: -173.627 Base-Backbone interact. energy: -0.075 local terms energy: -146.155957 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -510.232632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.232632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.232632 (E_RNA) where: Base-Base interactions energy: -361.655 where: short stacking energy: -162.473 Base-Backbone interact. energy: -2.892 local terms energy: -145.685086 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -43.427 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: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -419.312960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.312960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.312960 (E_RNA) where: Base-Base interactions energy: -283.731 where: short stacking energy: -131.924 Base-Backbone interact. energy: -0.082 local terms energy: -135.500130 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -32.497 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: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -440.254603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.254603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.254603 (E_RNA) where: Base-Base interactions energy: -311.421 where: short stacking energy: -147.415 Base-Backbone interact. energy: -0.078 local terms energy: -128.755917 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -323.958986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.958986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.958986 (E_RNA) where: Base-Base interactions energy: -194.080 where: short stacking energy: -97.023 Base-Backbone interact. energy: -0.147 local terms energy: -129.732358 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -331.947939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.947939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.947939 (E_RNA) where: Base-Base interactions energy: -226.996 where: short stacking energy: -106.879 Base-Backbone interact. energy: -0.322 local terms energy: -104.630241 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -20.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -150.432749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.432749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.432749 (E_RNA) where: Base-Base interactions energy: -62.985 where: short stacking energy: -52.151 Base-Backbone interact. energy: 0.280 local terms energy: -87.728203 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: 3.865 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: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -145.858740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.858740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.858740 (E_RNA) where: Base-Base interactions energy: -54.177 where: short stacking energy: -43.350 Base-Backbone interact. energy: 0.818 local terms energy: -92.499633 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -1.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -551.506333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.506333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.506333 (E_RNA) where: Base-Base interactions energy: -377.488 where: short stacking energy: -153.363 Base-Backbone interact. energy: -0.323 local terms energy: -173.695153 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -516.700524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.700524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.700524 (E_RNA) where: Base-Base interactions energy: -362.142 where: short stacking energy: -158.949 Base-Backbone interact. energy: -1.060 local terms energy: -153.498060 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -521.205848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.205848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.205848 (E_RNA) where: Base-Base interactions energy: -367.449 where: short stacking energy: -154.948 Base-Backbone interact. energy: -1.487 local terms energy: -152.269482 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -497.243281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.243281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.243281 (E_RNA) where: Base-Base interactions energy: -334.873 where: short stacking energy: -168.086 Base-Backbone interact. energy: -0.021 local terms energy: -162.348891 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -45.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -423.138642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.138642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.138642 (E_RNA) where: Base-Base interactions energy: -276.536 where: short stacking energy: -123.080 Base-Backbone interact. energy: -0.347 local terms energy: -146.255834 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -31.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -400.979920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.979920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.979920 (E_RNA) where: Base-Base interactions energy: -270.403 where: short stacking energy: -126.265 Base-Backbone interact. energy: 1.965 local terms energy: -132.541245 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -312.472690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.472690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.472690 (E_RNA) where: Base-Base interactions energy: -184.596 where: short stacking energy: -109.005 Base-Backbone interact. energy: -0.165 local terms energy: -127.711775 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -28.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -319.412313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.412313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.412313 (E_RNA) where: Base-Base interactions energy: -199.476 where: short stacking energy: -82.529 Base-Backbone interact. energy: -0.477 local terms energy: -119.458679 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -15.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -230.923477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.923477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.923477 (E_RNA) where: Base-Base interactions energy: -138.764 where: short stacking energy: -85.165 Base-Backbone interact. energy: -0.351 local terms energy: -91.808767 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -10.661 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: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -175.097590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.097590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.097590 (E_RNA) where: Base-Base interactions energy: -76.327 where: short stacking energy: -42.550 Base-Backbone interact. energy: -0.379 local terms energy: -98.390897 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -0.896 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: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -546.064650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.064650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.064650 (E_RNA) where: Base-Base interactions energy: -376.118 where: short stacking energy: -154.573 Base-Backbone interact. energy: -0.200 local terms energy: -169.746588 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -46.786 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: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -524.786851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.786851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.786851 (E_RNA) where: Base-Base interactions energy: -368.374 where: short stacking energy: -171.459 Base-Backbone interact. energy: -0.049 local terms energy: -156.363763 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -510.722658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.722658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.722658 (E_RNA) where: Base-Base interactions energy: -363.935 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.432 local terms energy: -146.355394 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -43.225 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: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -477.524648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.524648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.524648 (E_RNA) where: Base-Base interactions energy: -318.866 where: short stacking energy: -138.486 Base-Backbone interact. energy: -0.264 local terms energy: -158.394765 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -418.665311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.665311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.665311 (E_RNA) where: Base-Base interactions energy: -291.713 where: short stacking energy: -128.677 Base-Backbone interact. energy: -0.030 local terms energy: -126.921964 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -31.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -405.523367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.523367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.523367 (E_RNA) where: Base-Base interactions energy: -272.295 where: short stacking energy: -131.182 Base-Backbone interact. energy: -0.283 local terms energy: -132.945082 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -29.950 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: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -304.119158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.119158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.119158 (E_RNA) where: Base-Base interactions energy: -179.483 where: short stacking energy: -96.608 Base-Backbone interact. energy: -0.352 local terms energy: -124.283930 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -27.469 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: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -335.171922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.171922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.171922 (E_RNA) where: Base-Base interactions energy: -230.696 where: short stacking energy: -93.600 Base-Backbone interact. energy: -0.666 local terms energy: -103.809570 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -15.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -208.140311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.140311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.140311 (E_RNA) where: Base-Base interactions energy: -100.894 where: short stacking energy: -73.643 Base-Backbone interact. energy: -0.639 local terms energy: -106.607546 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -11.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -147.421963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.421963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.421963 (E_RNA) where: Base-Base interactions energy: -51.996 where: short stacking energy: -40.904 Base-Backbone interact. energy: 2.593 local terms energy: -98.019128 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: 1.345 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: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -555.017237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.017237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.017237 (E_RNA) where: Base-Base interactions energy: -394.353 where: short stacking energy: -161.799 Base-Backbone interact. energy: -0.205 local terms energy: -160.458691 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -522.296559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.296559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.296559 (E_RNA) where: Base-Base interactions energy: -354.483 where: short stacking energy: -153.387 Base-Backbone interact. energy: -2.044 local terms energy: -165.769633 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -514.113460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.113460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.113460 (E_RNA) where: Base-Base interactions energy: -362.366 where: short stacking energy: -150.188 Base-Backbone interact. energy: -0.176 local terms energy: -151.571534 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -475.801724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.801724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.801724 (E_RNA) where: Base-Base interactions energy: -316.961 where: short stacking energy: -145.231 Base-Backbone interact. energy: -0.026 local terms energy: -158.814752 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -422.574701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.574701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.574701 (E_RNA) where: Base-Base interactions energy: -288.759 where: short stacking energy: -122.867 Base-Backbone interact. energy: 0.458 local terms energy: -134.273722 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -33.101 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: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -376.722401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.722401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.722401 (E_RNA) where: Base-Base interactions energy: -247.646 where: short stacking energy: -100.471 Base-Backbone interact. energy: -0.306 local terms energy: -128.769968 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -23.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -342.627772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.627772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.627772 (E_RNA) where: Base-Base interactions energy: -226.045 where: short stacking energy: -113.012 Base-Backbone interact. energy: -0.626 local terms energy: -115.956651 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -25.851 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: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -296.363633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.363633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.363633 (E_RNA) where: Base-Base interactions energy: -174.930 where: short stacking energy: -81.817 Base-Backbone interact. energy: -0.411 local terms energy: -121.023117 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -20.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -223.700809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.700809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.700809 (E_RNA) where: Base-Base interactions energy: -120.772 where: short stacking energy: -60.126 Base-Backbone interact. energy: -0.552 local terms energy: -102.376720 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -7.424 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: 294 Temperature: 1.350000 Total energy: -158.092617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.092617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.092617 (E_RNA) where: Base-Base interactions energy: -51.354 where: short stacking energy: -43.803 Base-Backbone interact. energy: 0.699 local terms energy: -107.438282 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -7.562 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: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -555.523887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.523887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.523887 (E_RNA) where: Base-Base interactions energy: -386.188 where: short stacking energy: -159.308 Base-Backbone interact. energy: -0.331 local terms energy: -169.005032 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -38.359 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -46.670 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: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -507.692757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.692757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.692757 (E_RNA) where: Base-Base interactions energy: -349.226 where: short stacking energy: -162.470 Base-Backbone interact. energy: -1.094 local terms energy: -157.372757 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -518.888201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.888201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.888201 (E_RNA) where: Base-Base interactions energy: -373.016 where: short stacking energy: -155.728 Base-Backbone interact. energy: 0.086 local terms energy: -145.958299 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -456.647154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.647154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.647154 (E_RNA) where: Base-Base interactions energy: -306.005 where: short stacking energy: -150.357 Base-Backbone interact. energy: -0.224 local terms energy: -150.417931 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -467.256858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.256858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.256858 (E_RNA) where: Base-Base interactions energy: -322.110 where: short stacking energy: -146.228 Base-Backbone interact. energy: -0.872 local terms energy: -144.275392 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -352.473514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.473514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.473514 (E_RNA) where: Base-Base interactions energy: -246.044 where: short stacking energy: -110.879 Base-Backbone interact. energy: 3.174 local terms energy: -109.603713 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -12.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -403.070678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.070678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.070678 (E_RNA) where: Base-Base interactions energy: -274.273 where: short stacking energy: -114.810 Base-Backbone interact. energy: -0.788 local terms energy: -128.010172 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -29.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -304.324823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.324823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.324823 (E_RNA) where: Base-Base interactions energy: -180.305 where: short stacking energy: -91.725 Base-Backbone interact. energy: 0.079 local terms energy: -124.098048 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -21.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -203.965230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.965230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.965230 (E_RNA) where: Base-Base interactions energy: -120.351 where: short stacking energy: -71.475 Base-Backbone interact. energy: 0.834 local terms energy: -84.448239 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -3.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -144.040942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.040942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.040942 (E_RNA) where: Base-Base interactions energy: -46.484 where: short stacking energy: -34.901 Base-Backbone interact. energy: -1.213 local terms energy: -96.344006 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -2.443 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: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -550.667454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.667454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.667454 (E_RNA) where: Base-Base interactions energy: -384.701 where: short stacking energy: -153.754 Base-Backbone interact. energy: -0.464 local terms energy: -165.501919 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -45.169 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: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -516.669109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.669109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.669109 (E_RNA) where: Base-Base interactions energy: -355.982 where: short stacking energy: -158.533 Base-Backbone interact. energy: -0.325 local terms energy: -160.362131 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -486.487879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.487879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.487879 (E_RNA) where: Base-Base interactions energy: -355.748 where: short stacking energy: -136.624 Base-Backbone interact. energy: -0.325 local terms energy: -130.414700 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -29.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -458.074636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.074636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.074636 (E_RNA) where: Base-Base interactions energy: -327.384 where: short stacking energy: -136.441 Base-Backbone interact. energy: 0.146 local terms energy: -130.837305 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -33.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -473.647763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.647763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.647763 (E_RNA) where: Base-Base interactions energy: -321.656 where: short stacking energy: -141.445 Base-Backbone interact. energy: 0.937 local terms energy: -152.928259 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -340.873391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.873391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.873391 (E_RNA) where: Base-Base interactions energy: -227.623 where: short stacking energy: -100.501 Base-Backbone interact. energy: 0.010 local terms energy: -113.260305 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -15.609 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: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -367.912927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.912927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.912927 (E_RNA) where: Base-Base interactions energy: -250.940 where: short stacking energy: -103.479 Base-Backbone interact. energy: -1.996 local terms energy: -114.976901 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -16.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -350.377600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.377600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.377600 (E_RNA) where: Base-Base interactions energy: -242.288 where: short stacking energy: -96.032 Base-Backbone interact. energy: 0.322 local terms energy: -108.410646 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -20.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -237.325436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.325436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.325436 (E_RNA) where: Base-Base interactions energy: -132.735 where: short stacking energy: -72.752 Base-Backbone interact. energy: -0.526 local terms energy: -104.063853 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -17.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -145.673117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.673117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.673117 (E_RNA) where: Base-Base interactions energy: -51.601 where: short stacking energy: -48.011 Base-Backbone interact. energy: -1.147 local terms energy: -92.925016 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -5.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -542.876163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.876163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.876163 (E_RNA) where: Base-Base interactions energy: -380.099 where: short stacking energy: -158.841 Base-Backbone interact. energy: -0.742 local terms energy: -162.035282 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -509.646175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.646175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.646175 (E_RNA) where: Base-Base interactions energy: -355.619 where: short stacking energy: -155.118 Base-Backbone interact. energy: -0.491 local terms energy: -153.535519 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -43.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -504.114686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.114686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.114686 (E_RNA) where: Base-Base interactions energy: -352.584 where: short stacking energy: -148.129 Base-Backbone interact. energy: -1.479 local terms energy: -150.052365 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -31.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -461.668140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.668140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.668140 (E_RNA) where: Base-Base interactions energy: -315.182 where: short stacking energy: -142.402 Base-Backbone interact. energy: -0.337 local terms energy: -146.148787 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -465.881685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.881685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.881685 (E_RNA) where: Base-Base interactions energy: -328.130 where: short stacking energy: -132.024 Base-Backbone interact. energy: -1.976 local terms energy: -135.775740 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -392.998365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.998365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.998365 (E_RNA) where: Base-Base interactions energy: -271.001 where: short stacking energy: -121.960 Base-Backbone interact. energy: -0.257 local terms energy: -121.740922 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -325.194456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.194456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.194456 (E_RNA) where: Base-Base interactions energy: -225.445 where: short stacking energy: -84.413 Base-Backbone interact. energy: 0.235 local terms energy: -99.984741 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -7.852 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: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -297.752200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.752200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.752200 (E_RNA) where: Base-Base interactions energy: -184.237 where: short stacking energy: -96.103 Base-Backbone interact. energy: -0.174 local terms energy: -113.341776 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -15.036 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: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -358.594134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.594134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.594134 (E_RNA) where: Base-Base interactions energy: -245.311 where: short stacking energy: -106.587 Base-Backbone interact. energy: -0.846 local terms energy: -112.437076 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -158.466260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.466260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.466260 (E_RNA) where: Base-Base interactions energy: -74.043 where: short stacking energy: -52.632 Base-Backbone interact. energy: 0.474 local terms energy: -84.897512 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: 1.333 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: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -518.680235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.680235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.680235 (E_RNA) where: Base-Base interactions energy: -357.666 where: short stacking energy: -156.130 Base-Backbone interact. energy: 0.344 local terms energy: -161.358277 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -44.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -534.651887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.651887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.651887 (E_RNA) where: Base-Base interactions energy: -370.826 where: short stacking energy: -154.526 Base-Backbone interact. energy: 0.191 local terms energy: -164.016760 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -43.338 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: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -513.085693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.085693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.085693 (E_RNA) where: Base-Base interactions energy: -361.353 where: short stacking energy: -148.661 Base-Backbone interact. energy: -0.586 local terms energy: -151.147240 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -34.568 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: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -448.750892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.750892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.750892 (E_RNA) where: Base-Base interactions energy: -294.696 where: short stacking energy: -121.666 Base-Backbone interact. energy: -0.874 local terms energy: -153.181013 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -453.515160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.515160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.515160 (E_RNA) where: Base-Base interactions energy: -296.023 where: short stacking energy: -146.190 Base-Backbone interact. energy: -0.021 local terms energy: -157.470961 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -44.995 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: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -405.846162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.846162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.846162 (E_RNA) where: Base-Base interactions energy: -281.271 where: short stacking energy: -131.335 Base-Backbone interact. energy: -0.791 local terms energy: -123.784659 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -34.816 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: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -280.311242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.311242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.311242 (E_RNA) where: Base-Base interactions energy: -163.907 where: short stacking energy: -84.137 Base-Backbone interact. energy: 2.362 local terms energy: -118.765691 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -11.577 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: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -322.532457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.532457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.532457 (E_RNA) where: Base-Base interactions energy: -216.318 where: short stacking energy: -85.701 Base-Backbone interact. energy: -1.948 local terms energy: -104.266763 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -5.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -355.757807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.757807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.757807 (E_RNA) where: Base-Base interactions energy: -231.930 where: short stacking energy: -111.801 Base-Backbone interact. energy: 0.929 local terms energy: -124.757593 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -27.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -161.246872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.246872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.246872 (E_RNA) where: Base-Base interactions energy: -70.551 where: short stacking energy: -65.539 Base-Backbone interact. energy: -0.744 local terms energy: -89.952119 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -7.505 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: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -524.718419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.718419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.718419 (E_RNA) where: Base-Base interactions energy: -369.275 where: short stacking energy: -154.252 Base-Backbone interact. energy: -1.564 local terms energy: -153.880066 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -505.501251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.501251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.501251 (E_RNA) where: Base-Base interactions energy: -353.287 where: short stacking energy: -135.018 Base-Backbone interact. energy: -0.120 local terms energy: -152.094284 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -29.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -524.905531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.905531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.905531 (E_RNA) where: Base-Base interactions energy: -368.672 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.129 local terms energy: -156.104690 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -456.966367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.966367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.966367 (E_RNA) where: Base-Base interactions energy: -302.633 where: short stacking energy: -134.260 Base-Backbone interact. energy: -0.832 local terms energy: -153.501024 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -460.909088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.909088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.909088 (E_RNA) where: Base-Base interactions energy: -315.316 where: short stacking energy: -141.295 Base-Backbone interact. energy: -0.246 local terms energy: -145.346884 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -41.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -400.439547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.439547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.439547 (E_RNA) where: Base-Base interactions energy: -272.423 where: short stacking energy: -129.986 Base-Backbone interact. energy: 0.036 local terms energy: -128.052964 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -30.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -302.877713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.877713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.877713 (E_RNA) where: Base-Base interactions energy: -186.953 where: short stacking energy: -97.292 Base-Backbone interact. energy: -0.530 local terms energy: -115.394605 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -24.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -372.801812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.801812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.801812 (E_RNA) where: Base-Base interactions energy: -242.200 where: short stacking energy: -111.452 Base-Backbone interact. energy: -1.637 local terms energy: -128.965105 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -24.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -265.958570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.958570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.958570 (E_RNA) where: Base-Base interactions energy: -160.210 where: short stacking energy: -76.184 Base-Backbone interact. energy: 5.313 local terms energy: -111.061630 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -8.548 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: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -148.634634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.634634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.634634 (E_RNA) where: Base-Base interactions energy: -66.190 where: short stacking energy: -44.598 Base-Backbone interact. energy: -0.534 local terms energy: -81.910968 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: 5.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -527.438653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.438653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.438653 (E_RNA) where: Base-Base interactions energy: -391.633 where: short stacking energy: -149.501 Base-Backbone interact. energy: -0.391 local terms energy: -135.414492 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -31.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -518.504711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.504711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.504711 (E_RNA) where: Base-Base interactions energy: -357.594 where: short stacking energy: -162.495 Base-Backbone interact. energy: -1.645 local terms energy: -159.265471 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -520.003413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.003413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.003413 (E_RNA) where: Base-Base interactions energy: -363.059 where: short stacking energy: -158.029 Base-Backbone interact. energy: -0.610 local terms energy: -156.333869 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -46.391 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: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -454.587610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.587610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.587610 (E_RNA) where: Base-Base interactions energy: -310.996 where: short stacking energy: -133.449 Base-Backbone interact. energy: -0.964 local terms energy: -142.626671 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -29.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -476.175362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.175362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.175362 (E_RNA) where: Base-Base interactions energy: -326.947 where: short stacking energy: -157.260 Base-Backbone interact. energy: -0.118 local terms energy: -149.110937 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -398.745248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.745248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.745248 (E_RNA) where: Base-Base interactions energy: -271.089 where: short stacking energy: -123.514 Base-Backbone interact. energy: -0.251 local terms energy: -127.404641 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -29.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -375.242778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.242778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.242778 (E_RNA) where: Base-Base interactions energy: -247.436 where: short stacking energy: -102.162 Base-Backbone interact. energy: -1.161 local terms energy: -126.645865 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -277.521477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.521477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.521477 (E_RNA) where: Base-Base interactions energy: -170.970 where: short stacking energy: -81.886 Base-Backbone interact. energy: -0.193 local terms energy: -106.358370 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -8.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -266.955785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.955785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.955785 (E_RNA) where: Base-Base interactions energy: -159.471 where: short stacking energy: -83.442 Base-Backbone interact. energy: 1.121 local terms energy: -108.605369 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -15.081 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: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -156.958356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.958356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.958356 (E_RNA) where: Base-Base interactions energy: -63.386 where: short stacking energy: -56.640 Base-Backbone interact. energy: -0.238 local terms energy: -93.334615 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -8.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -536.603581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.603581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.603581 (E_RNA) where: Base-Base interactions energy: -377.756 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.245 local terms energy: -158.602875 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -522.476578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.476578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.476578 (E_RNA) where: Base-Base interactions energy: -351.356 where: short stacking energy: -164.020 Base-Backbone interact. energy: -0.099 local terms energy: -171.021949 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -503.146582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.146582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.146582 (E_RNA) where: Base-Base interactions energy: -352.755 where: short stacking energy: -155.573 Base-Backbone interact. energy: -0.293 local terms energy: -150.099427 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -478.114338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.114338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.114338 (E_RNA) where: Base-Base interactions energy: -322.901 where: short stacking energy: -156.344 Base-Backbone interact. energy: -0.866 local terms energy: -154.347481 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -443.884237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.884237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.884237 (E_RNA) where: Base-Base interactions energy: -289.952 where: short stacking energy: -143.673 Base-Backbone interact. energy: -0.017 local terms energy: -153.915343 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -43.600 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: 301 Temperature: 1.150000 Total energy: -412.174307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.174307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.174307 (E_RNA) where: Base-Base interactions energy: -282.726 where: short stacking energy: -120.328 Base-Backbone interact. energy: 0.261 local terms energy: -129.708765 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -27.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -382.956101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.956101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.956101 (E_RNA) where: Base-Base interactions energy: -255.082 where: short stacking energy: -100.994 Base-Backbone interact. energy: -0.690 local terms energy: -127.183620 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -23.229 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: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -272.761463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.761463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.761463 (E_RNA) where: Base-Base interactions energy: -174.682 where: short stacking energy: -78.693 Base-Backbone interact. energy: 3.552 local terms energy: -101.631717 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -9.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -259.683320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.683320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.683320 (E_RNA) where: Base-Base interactions energy: -159.735 where: short stacking energy: -79.886 Base-Backbone interact. energy: 1.086 local terms energy: -101.033942 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -14.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -142.813426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.813426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.813426 (E_RNA) where: Base-Base interactions energy: -56.170 where: short stacking energy: -44.537 Base-Backbone interact. energy: 3.152 local terms energy: -89.795443 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: 2.708 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: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -523.912317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.912317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.912317 (E_RNA) where: Base-Base interactions energy: -368.890 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.857 local terms energy: -154.165090 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -534.705924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.705924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.705924 (E_RNA) where: Base-Base interactions energy: -372.453 where: short stacking energy: -154.912 Base-Backbone interact. energy: -1.311 local terms energy: -160.942074 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -509.627966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.627966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.627966 (E_RNA) where: Base-Base interactions energy: -362.399 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.807 local terms energy: -146.421479 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -42.231 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: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -482.698696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.698696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.698696 (E_RNA) where: Base-Base interactions energy: -331.860 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.440 local terms energy: -150.398332 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -438.826751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.826751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.826751 (E_RNA) where: Base-Base interactions energy: -284.684 where: short stacking energy: -117.657 Base-Backbone interact. energy: -0.123 local terms energy: -154.019713 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -399.311025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.311025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.311025 (E_RNA) where: Base-Base interactions energy: -288.287 where: short stacking energy: -122.916 Base-Backbone interact. energy: -1.253 local terms energy: -109.771431 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -25.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -387.754106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.754106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.754106 (E_RNA) where: Base-Base interactions energy: -257.665 where: short stacking energy: -112.437 Base-Backbone interact. energy: -0.452 local terms energy: -129.637343 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -23.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -228.842650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.842650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.842650 (E_RNA) where: Base-Base interactions energy: -114.380 where: short stacking energy: -63.347 Base-Backbone interact. energy: 1.425 local terms energy: -115.888371 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -7.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -266.539221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.539221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.539221 (E_RNA) where: Base-Base interactions energy: -165.832 where: short stacking energy: -81.628 Base-Backbone interact. energy: -0.788 local terms energy: -99.919529 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -11.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -142.651592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.651592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.651592 (E_RNA) where: Base-Base interactions energy: -61.990 where: short stacking energy: -44.067 Base-Backbone interact. energy: -0.569 local terms energy: -80.092272 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: 7.095 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: 303 Temperature: 0.900000 Total energy: -525.482573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.482573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.482573 (E_RNA) where: Base-Base interactions energy: -368.304 where: short stacking energy: -159.203 Base-Backbone interact. energy: -0.651 local terms energy: -156.527388 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -39.965 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: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -532.949668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.949668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.949668 (E_RNA) where: Base-Base interactions energy: -366.493 where: short stacking energy: -171.243 Base-Backbone interact. energy: -0.057 local terms energy: -166.399305 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -51.467 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: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -495.363809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.363809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.363809 (E_RNA) where: Base-Base interactions energy: -349.000 where: short stacking energy: -153.820 Base-Backbone interact. energy: -0.422 local terms energy: -145.942144 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -475.186163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.186163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.186163 (E_RNA) where: Base-Base interactions energy: -335.949 where: short stacking energy: -154.371 Base-Backbone interact. energy: -0.022 local terms energy: -139.214430 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -43.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -441.759138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.759138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.759138 (E_RNA) where: Base-Base interactions energy: -289.452 where: short stacking energy: -139.098 Base-Backbone interact. energy: -0.043 local terms energy: -152.264427 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -437.472129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.472129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.472129 (E_RNA) where: Base-Base interactions energy: -309.528 where: short stacking energy: -122.706 Base-Backbone interact. energy: -0.361 local terms energy: -127.583353 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -26.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -405.052889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.052889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.052889 (E_RNA) where: Base-Base interactions energy: -288.226 where: short stacking energy: -124.892 Base-Backbone interact. energy: -0.181 local terms energy: -116.646103 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -28.121 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: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -273.386349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.386349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.386349 (E_RNA) where: Base-Base interactions energy: -169.552 where: short stacking energy: -69.039 Base-Backbone interact. energy: -1.134 local terms energy: -102.700067 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -17.887 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: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -199.138410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.138410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.138410 (E_RNA) where: Base-Base interactions energy: -107.977 where: short stacking energy: -67.279 Base-Backbone interact. energy: -0.494 local terms energy: -90.667503 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -9.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -147.471229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.471229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.471229 (E_RNA) where: Base-Base interactions energy: -75.785 where: short stacking energy: -51.374 Base-Backbone interact. energy: 3.392 local terms energy: -75.078431 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -4.638 tors. eta vs tors. theta energy: -1.048 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: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -520.807473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.807473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.807473 (E_RNA) where: Base-Base interactions energy: -369.072 where: short stacking energy: -161.361 Base-Backbone interact. energy: -0.083 local terms energy: -151.652592 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -529.452370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.452370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.452370 (E_RNA) where: Base-Base interactions energy: -363.967 where: short stacking energy: -152.081 Base-Backbone interact. energy: -0.340 local terms energy: -165.146061 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -494.963318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.963318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.963318 (E_RNA) where: Base-Base interactions energy: -336.635 where: short stacking energy: -158.473 Base-Backbone interact. energy: -1.317 local terms energy: -157.011617 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -484.604893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.604893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.604893 (E_RNA) where: Base-Base interactions energy: -328.040 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.822 local terms energy: -155.742752 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -447.780537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.780537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.780537 (E_RNA) where: Base-Base interactions energy: -309.896 where: short stacking energy: -128.954 Base-Backbone interact. energy: -0.227 local terms energy: -137.657589 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -429.834116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.834116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.834116 (E_RNA) where: Base-Base interactions energy: -285.662 where: short stacking energy: -132.417 Base-Backbone interact. energy: -1.088 local terms energy: -143.083306 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -418.000531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.000531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.000531 (E_RNA) where: Base-Base interactions energy: -291.853 where: short stacking energy: -119.212 Base-Backbone interact. energy: -1.355 local terms energy: -124.791872 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -31.150 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: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -272.436422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.436422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.436422 (E_RNA) where: Base-Base interactions energy: -171.019 where: short stacking energy: -78.748 Base-Backbone interact. energy: -1.687 local terms energy: -99.730798 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -8.121 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: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -192.507858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.507858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.507858 (E_RNA) where: Base-Base interactions energy: -97.142 where: short stacking energy: -70.108 Base-Backbone interact. energy: -0.334 local terms energy: -95.032113 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -10.579 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: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -148.325096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.325096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.325096 (E_RNA) where: Base-Base interactions energy: -51.782 where: short stacking energy: -51.782 Base-Backbone interact. energy: -0.212 local terms energy: -96.331020 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -2.376 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: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -525.492565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.492565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.492565 (E_RNA) where: Base-Base interactions energy: -357.228 where: short stacking energy: -151.570 Base-Backbone interact. energy: -1.144 local terms energy: -167.121224 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -42.637 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: 305 Temperature: 0.950000 Total energy: -526.831584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.831584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.831584 (E_RNA) where: Base-Base interactions energy: -368.201 where: short stacking energy: -151.835 Base-Backbone interact. energy: -0.237 local terms energy: -158.393546 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -44.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -505.110932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.110932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.110932 (E_RNA) where: Base-Base interactions energy: -345.314 where: short stacking energy: -150.606 Base-Backbone interact. energy: -1.418 local terms energy: -158.378643 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -465.810029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.810029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.810029 (E_RNA) where: Base-Base interactions energy: -316.862 where: short stacking energy: -133.655 Base-Backbone interact. energy: -0.788 local terms energy: -148.160431 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -23.128 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: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -469.578118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.578118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.578118 (E_RNA) where: Base-Base interactions energy: -320.892 where: short stacking energy: -158.612 Base-Backbone interact. energy: -0.397 local terms energy: -148.288841 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -445.476305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.476305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.476305 (E_RNA) where: Base-Base interactions energy: -305.252 where: short stacking energy: -141.327 Base-Backbone interact. energy: 0.134 local terms energy: -140.357868 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -396.804934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.804934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.804934 (E_RNA) where: Base-Base interactions energy: -273.557 where: short stacking energy: -121.650 Base-Backbone interact. energy: -0.773 local terms energy: -122.475045 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -30.392 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: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -262.815583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.815583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.815583 (E_RNA) where: Base-Base interactions energy: -158.103 where: short stacking energy: -69.317 Base-Backbone interact. energy: -0.327 local terms energy: -104.384972 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -10.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -158.021834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.021834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.021834 (E_RNA) where: Base-Base interactions energy: -71.281 where: short stacking energy: -61.844 Base-Backbone interact. energy: -0.317 local terms energy: -86.423831 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -8.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -150.363188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.363188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.363188 (E_RNA) where: Base-Base interactions energy: -62.653 where: short stacking energy: -43.909 Base-Backbone interact. energy: -0.782 local terms energy: -86.927943 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -3.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -529.950526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.950526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.950526 (E_RNA) where: Base-Base interactions energy: -378.684 where: short stacking energy: -152.273 Base-Backbone interact. energy: -0.331 local terms energy: -150.934842 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -37.571 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: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -524.002569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.002569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.002569 (E_RNA) where: Base-Base interactions energy: -366.488 where: short stacking energy: -157.330 Base-Backbone interact. energy: 0.596 local terms energy: -158.110327 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -42.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -476.127690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.127690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.127690 (E_RNA) where: Base-Base interactions energy: -327.642 where: short stacking energy: -135.859 Base-Backbone interact. energy: -0.567 local terms energy: -147.918759 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -500.752521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.752521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.752521 (E_RNA) where: Base-Base interactions energy: -355.687 where: short stacking energy: -157.124 Base-Backbone interact. energy: -0.321 local terms energy: -144.744802 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -477.827900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.827900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.827900 (E_RNA) where: Base-Base interactions energy: -337.828 where: short stacking energy: -142.833 Base-Backbone interact. energy: -1.095 local terms energy: -138.904577 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -37.953 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: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -416.362296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.362296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.362296 (E_RNA) where: Base-Base interactions energy: -287.344 where: short stacking energy: -122.801 Base-Backbone interact. energy: -0.110 local terms energy: -128.907672 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -31.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -426.232476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.232476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.232476 (E_RNA) where: Base-Base interactions energy: -307.801 where: short stacking energy: -125.758 Base-Backbone interact. energy: -0.260 local terms energy: -118.171691 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -287.172971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.172971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.172971 (E_RNA) where: Base-Base interactions energy: -170.162 where: short stacking energy: -84.126 Base-Backbone interact. energy: -0.230 local terms energy: -116.780876 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -7.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -161.429234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.429234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.429234 (E_RNA) where: Base-Base interactions energy: -65.707 where: short stacking energy: -61.842 Base-Backbone interact. energy: -0.223 local terms energy: -95.499510 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -4.911 tors. eta vs tors. theta energy: -7.135 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: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -169.304761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.304761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.304761 (E_RNA) where: Base-Base interactions energy: -59.170 where: short stacking energy: -59.170 Base-Backbone interact. energy: -0.384 local terms energy: -109.750604 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -9.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -531.863614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.863614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.863614 (E_RNA) where: Base-Base interactions energy: -376.283 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.643 local terms energy: -154.936858 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -42.584 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: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -530.841238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.841238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.841238 (E_RNA) where: Base-Base interactions energy: -379.056 where: short stacking energy: -152.811 Base-Backbone interact. energy: -0.152 local terms energy: -151.633333 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -42.000 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: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -471.976630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.976630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.976630 (E_RNA) where: Base-Base interactions energy: -317.233 where: short stacking energy: -146.238 Base-Backbone interact. energy: -1.025 local terms energy: -153.719367 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -42.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -477.897889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.897889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.897889 (E_RNA) where: Base-Base interactions energy: -341.590 where: short stacking energy: -150.106 Base-Backbone interact. energy: -0.561 local terms energy: -135.746984 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -505.781544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.781544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.781544 (E_RNA) where: Base-Base interactions energy: -358.459 where: short stacking energy: -162.636 Base-Backbone interact. energy: -1.919 local terms energy: -145.404509 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -432.909247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.909247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.909247 (E_RNA) where: Base-Base interactions energy: -292.635 where: short stacking energy: -124.061 Base-Backbone interact. energy: -0.189 local terms energy: -140.085110 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -414.599600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.599600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.599600 (E_RNA) where: Base-Base interactions energy: -276.342 where: short stacking energy: -117.817 Base-Backbone interact. energy: -0.983 local terms energy: -137.274460 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -33.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -276.352719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.352719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.352719 (E_RNA) where: Base-Base interactions energy: -154.962 where: short stacking energy: -79.807 Base-Backbone interact. energy: -1.050 local terms energy: -120.340383 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -14.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -163.132333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.132333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.132333 (E_RNA) where: Base-Base interactions energy: -62.199 where: short stacking energy: -56.838 Base-Backbone interact. energy: -0.135 local terms energy: -100.798304 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -9.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -145.851698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.851698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.851698 (E_RNA) where: Base-Base interactions energy: -61.927 where: short stacking energy: -48.725 Base-Backbone interact. energy: 0.000 local terms energy: -83.924716 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: 0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -530.324060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.324060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.324060 (E_RNA) where: Base-Base interactions energy: -368.825 where: short stacking energy: -156.712 Base-Backbone interact. energy: -0.764 local terms energy: -160.734981 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -523.681326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.681326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.681326 (E_RNA) where: Base-Base interactions energy: -376.652 where: short stacking energy: -155.277 Base-Backbone interact. energy: -0.296 local terms energy: -146.733862 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -43.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -482.509143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.509143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.509143 (E_RNA) where: Base-Base interactions energy: -327.348 where: short stacking energy: -149.797 Base-Backbone interact. energy: -0.101 local terms energy: -155.059777 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -464.121064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.121064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.121064 (E_RNA) where: Base-Base interactions energy: -313.145 where: short stacking energy: -152.528 Base-Backbone interact. energy: -0.267 local terms energy: -150.709230 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -505.714004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.714004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.714004 (E_RNA) where: Base-Base interactions energy: -345.780 where: short stacking energy: -158.550 Base-Backbone interact. energy: -0.516 local terms energy: -159.417351 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -457.000938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.000938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.000938 (E_RNA) where: Base-Base interactions energy: -322.955 where: short stacking energy: -126.193 Base-Backbone interact. energy: -0.644 local terms energy: -133.402267 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -428.853546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.853546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.853546 (E_RNA) where: Base-Base interactions energy: -295.541 where: short stacking energy: -113.756 Base-Backbone interact. energy: -1.957 local terms energy: -131.355005 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -25.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -292.689505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.689505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.689505 (E_RNA) where: Base-Base interactions energy: -180.285 where: short stacking energy: -94.697 Base-Backbone interact. energy: -1.232 local terms energy: -111.173021 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -17.838 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: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -146.279004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.279004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.279004 (E_RNA) where: Base-Base interactions energy: -58.699 where: short stacking energy: -58.699 Base-Backbone interact. energy: -0.034 local terms energy: -87.545836 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -133.976583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.976583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.976583 (E_RNA) where: Base-Base interactions energy: -57.749 where: short stacking energy: -41.900 Base-Backbone interact. energy: 2.579 local terms energy: -78.806750 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -3.033 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: 309 Temperature: 0.900000 Total energy: -513.684595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.684595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.684595 (E_RNA) where: Base-Base interactions energy: -353.956 where: short stacking energy: -150.281 Base-Backbone interact. energy: -2.092 local terms energy: -157.636493 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -527.530985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.530985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.530985 (E_RNA) where: Base-Base interactions energy: -374.776 where: short stacking energy: -156.277 Base-Backbone interact. energy: -0.254 local terms energy: -152.501049 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -486.280752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.280752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.280752 (E_RNA) where: Base-Base interactions energy: -335.372 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.152 local terms energy: -150.756960 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -46.705 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: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -464.591343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.591343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.591343 (E_RNA) where: Base-Base interactions energy: -317.889 where: short stacking energy: -132.267 Base-Backbone interact. energy: 0.364 local terms energy: -147.066526 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -447.811206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.811206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.811206 (E_RNA) where: Base-Base interactions energy: -303.303 where: short stacking energy: -135.604 Base-Backbone interact. energy: -0.913 local terms energy: -143.595271 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -443.682901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.682901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.682901 (E_RNA) where: Base-Base interactions energy: -304.024 where: short stacking energy: -131.781 Base-Backbone interact. energy: -0.435 local terms energy: -139.224115 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -429.205659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.205659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.205659 (E_RNA) where: Base-Base interactions energy: -289.044 where: short stacking energy: -125.038 Base-Backbone interact. energy: -0.264 local terms energy: -139.898136 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -272.331654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.331654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.331654 (E_RNA) where: Base-Base interactions energy: -170.015 where: short stacking energy: -91.415 Base-Backbone interact. energy: -1.136 local terms energy: -101.180479 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -16.874 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: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -153.339519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.339519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.339519 (E_RNA) where: Base-Base interactions energy: -64.895 where: short stacking energy: -53.678 Base-Backbone interact. energy: -0.345 local terms energy: -88.099923 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -14.695 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: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -149.381690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.381690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.381690 (E_RNA) where: Base-Base interactions energy: -59.579 where: short stacking energy: -57.146 Base-Backbone interact. energy: 1.840 local terms energy: -91.642653 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -8.379 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: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -538.232723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.232723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.232723 (E_RNA) where: Base-Base interactions energy: -379.308 where: short stacking energy: -157.186 Base-Backbone interact. energy: 1.613 local terms energy: -160.538277 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -45.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -519.293490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.293490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.293490 (E_RNA) where: Base-Base interactions energy: -362.902 where: short stacking energy: -153.132 Base-Backbone interact. energy: -0.298 local terms energy: -156.092799 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -41.924 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: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -494.008408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.008408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.008408 (E_RNA) where: Base-Base interactions energy: -332.790 where: short stacking energy: -157.916 Base-Backbone interact. energy: 0.992 local terms energy: -162.210342 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -452.242934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.242934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.242934 (E_RNA) where: Base-Base interactions energy: -310.970 where: short stacking energy: -145.613 Base-Backbone interact. energy: -0.010 local terms energy: -141.263105 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -21.827 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: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -425.754909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.754909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.754909 (E_RNA) where: Base-Base interactions energy: -282.351 where: short stacking energy: -131.087 Base-Backbone interact. energy: 0.602 local terms energy: -144.005584 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -434.745697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.745697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.745697 (E_RNA) where: Base-Base interactions energy: -296.131 where: short stacking energy: -127.673 Base-Backbone interact. energy: -0.996 local terms energy: -137.618169 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -406.248158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.248158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.248158 (E_RNA) where: Base-Base interactions energy: -287.679 where: short stacking energy: -116.515 Base-Backbone interact. energy: -0.473 local terms energy: -118.096407 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -32.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -270.371272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.371272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.371272 (E_RNA) where: Base-Base interactions energy: -175.197 where: short stacking energy: -71.943 Base-Backbone interact. energy: 1.460 local terms energy: -96.634270 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -8.224 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: 310 Temperature: 1.300000 Total energy: -151.364370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.364370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.364370 (E_RNA) where: Base-Base interactions energy: -67.751 where: short stacking energy: -50.661 Base-Backbone interact. energy: -0.925 local terms energy: -82.688369 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: 4.713 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: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -138.448014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.448014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.448014 (E_RNA) where: Base-Base interactions energy: -43.137 where: short stacking energy: -30.249 Base-Backbone interact. energy: -0.534 local terms energy: -94.776559 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: 7.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -550.895177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.895177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.895177 (E_RNA) where: Base-Base interactions energy: -380.667 where: short stacking energy: -173.544 Base-Backbone interact. energy: -0.002 local terms energy: -170.225684 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -513.458502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.458502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.458502 (E_RNA) where: Base-Base interactions energy: -346.864 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.108 local terms energy: -166.486521 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -492.739991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.739991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.739991 (E_RNA) where: Base-Base interactions energy: -344.274 where: short stacking energy: -139.109 Base-Backbone interact. energy: -2.198 local terms energy: -146.268381 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -34.405 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: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -455.768400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.768400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.768400 (E_RNA) where: Base-Base interactions energy: -308.899 where: short stacking energy: -136.042 Base-Backbone interact. energy: -0.836 local terms energy: -146.033439 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -443.936358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.936358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.936358 (E_RNA) where: Base-Base interactions energy: -295.658 where: short stacking energy: -126.701 Base-Backbone interact. energy: -0.822 local terms energy: -147.457217 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -404.984092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.984092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.984092 (E_RNA) where: Base-Base interactions energy: -276.387 where: short stacking energy: -124.801 Base-Backbone interact. energy: -0.469 local terms energy: -128.127351 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -352.177189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.177189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.177189 (E_RNA) where: Base-Base interactions energy: -216.398 where: short stacking energy: -108.245 Base-Backbone interact. energy: -1.576 local terms energy: -134.203490 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -26.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -190.423132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.423132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.423132 (E_RNA) where: Base-Base interactions energy: -78.350 where: short stacking energy: -78.350 Base-Backbone interact. energy: -0.013 local terms energy: -112.060186 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -17.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -186.858546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.858546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.858546 (E_RNA) where: Base-Base interactions energy: -98.542 where: short stacking energy: -47.456 Base-Backbone interact. energy: 2.296 local terms energy: -90.612338 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -0.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -146.436481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.436481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.436481 (E_RNA) where: Base-Base interactions energy: -50.233 where: short stacking energy: -39.888 Base-Backbone interact. energy: -0.033 local terms energy: -96.169958 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -0.219 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: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -543.987096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.987096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.987096 (E_RNA) where: Base-Base interactions energy: -380.626 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.072 local terms energy: -163.288933 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -499.987161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.987161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.987161 (E_RNA) where: Base-Base interactions energy: -343.556 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.248 local terms energy: -156.183692 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -491.315252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.315252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.315252 (E_RNA) where: Base-Base interactions energy: -344.106 where: short stacking energy: -139.130 Base-Backbone interact. energy: 0.400 local terms energy: -147.609541 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -33.804 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: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -451.229032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.229032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.229032 (E_RNA) where: Base-Base interactions energy: -312.209 where: short stacking energy: -134.550 Base-Backbone interact. energy: -0.178 local terms energy: -138.842233 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -11.741 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: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -441.914863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.914863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.914863 (E_RNA) where: Base-Base interactions energy: -304.150 where: short stacking energy: -121.911 Base-Backbone interact. energy: -0.380 local terms energy: -137.384058 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -441.369888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.369888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.369888 (E_RNA) where: Base-Base interactions energy: -309.303 where: short stacking energy: -130.949 Base-Backbone interact. energy: 1.831 local terms energy: -133.897190 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -359.639275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.639275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.639275 (E_RNA) where: Base-Base interactions energy: -235.096 where: short stacking energy: -92.314 Base-Backbone interact. energy: -0.986 local terms energy: -123.557795 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -167.373701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.373701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.373701 (E_RNA) where: Base-Base interactions energy: -71.976 where: short stacking energy: -55.239 Base-Backbone interact. energy: -0.132 local terms energy: -95.265811 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -8.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -165.844563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.844563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.844563 (E_RNA) where: Base-Base interactions energy: -67.089 where: short stacking energy: -57.200 Base-Backbone interact. energy: 0.150 local terms energy: -98.905237 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -4.015 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: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -161.653769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.653769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.653769 (E_RNA) where: Base-Base interactions energy: -56.911 where: short stacking energy: -55.780 Base-Backbone interact. energy: -0.128 local terms energy: -104.614550 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -5.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -539.262738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.262738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.262738 (E_RNA) where: Base-Base interactions energy: -374.416 where: short stacking energy: -164.503 Base-Backbone interact. energy: -0.255 local terms energy: -164.592100 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -52.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -500.857310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.857310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.857310 (E_RNA) where: Base-Base interactions energy: -346.304 where: short stacking energy: -151.076 Base-Backbone interact. energy: 2.228 local terms energy: -156.781676 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -40.673 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: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -484.549025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.549025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.549025 (E_RNA) where: Base-Base interactions energy: -323.452 where: short stacking energy: -152.337 Base-Backbone interact. energy: -0.050 local terms energy: -161.046790 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -461.595059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.595059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.595059 (E_RNA) where: Base-Base interactions energy: -308.698 where: short stacking energy: -146.196 Base-Backbone interact. energy: -0.024 local terms energy: -152.873405 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -433.164129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.164129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.164129 (E_RNA) where: Base-Base interactions energy: -286.743 where: short stacking energy: -123.837 Base-Backbone interact. energy: -0.246 local terms energy: -146.175596 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -461.052354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.052354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.052354 (E_RNA) where: Base-Base interactions energy: -307.911 where: short stacking energy: -125.375 Base-Backbone interact. energy: 0.706 local terms energy: -153.846753 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -340.080522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.080522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.080522 (E_RNA) where: Base-Base interactions energy: -221.075 where: short stacking energy: -113.812 Base-Backbone interact. energy: -0.769 local terms energy: -118.236448 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -16.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -164.083740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.083740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.083740 (E_RNA) where: Base-Base interactions energy: -65.964 where: short stacking energy: -63.734 Base-Backbone interact. energy: -1.182 local terms energy: -96.937561 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -7.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -173.818247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.818247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.818247 (E_RNA) where: Base-Base interactions energy: -68.726 where: short stacking energy: -65.128 Base-Backbone interact. energy: -0.369 local terms energy: -104.724056 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -9.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -144.775380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.775380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.775380 (E_RNA) where: Base-Base interactions energy: -60.628 where: short stacking energy: -49.068 Base-Backbone interact. energy: -0.195 local terms energy: -83.952614 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -1.650 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: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -542.668916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.668916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.668916 (E_RNA) where: Base-Base interactions energy: -378.824 where: short stacking energy: -167.612 Base-Backbone interact. energy: -0.028 local terms energy: -163.817185 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -510.894997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.894997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.894997 (E_RNA) where: Base-Base interactions energy: -358.718 where: short stacking energy: -149.935 Base-Backbone interact. energy: -0.430 local terms energy: -151.746946 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -23.712 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: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -509.879660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.879660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.879660 (E_RNA) where: Base-Base interactions energy: -346.885 where: short stacking energy: -153.739 Base-Backbone interact. energy: -0.170 local terms energy: -162.824480 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -459.804439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.804439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.804439 (E_RNA) where: Base-Base interactions energy: -309.344 where: short stacking energy: -143.955 Base-Backbone interact. energy: -0.133 local terms energy: -150.326688 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -441.536254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.536254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.536254 (E_RNA) where: Base-Base interactions energy: -294.073 where: short stacking energy: -140.781 Base-Backbone interact. energy: -0.201 local terms energy: -147.261651 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -391.191056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.191056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.191056 (E_RNA) where: Base-Base interactions energy: -270.052 where: short stacking energy: -104.559 Base-Backbone interact. energy: 0.332 local terms energy: -121.470923 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -26.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -345.881259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.881259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.881259 (E_RNA) where: Base-Base interactions energy: -222.214 where: short stacking energy: -94.359 Base-Backbone interact. energy: -1.610 local terms energy: -122.057797 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -200.640813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.640813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.640813 (E_RNA) where: Base-Base interactions energy: -94.711 where: short stacking energy: -60.311 Base-Backbone interact. energy: 2.103 local terms energy: -108.032682 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -7.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -164.146179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.146179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.146179 (E_RNA) where: Base-Base interactions energy: -75.404 where: short stacking energy: -60.336 Base-Backbone interact. energy: -1.204 local terms energy: -87.538980 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -6.128 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: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -160.432587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.432587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.432587 (E_RNA) where: Base-Base interactions energy: -62.387 where: short stacking energy: -62.387 Base-Backbone interact. energy: 1.265 local terms energy: -99.310037 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -9.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -536.802513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.802513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.802513 (E_RNA) where: Base-Base interactions energy: -373.587 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.009 local terms energy: -163.206720 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -500.615275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.615275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.615275 (E_RNA) where: Base-Base interactions energy: -340.264 where: short stacking energy: -152.737 Base-Backbone interact. energy: -0.787 local terms energy: -159.564742 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -513.095139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.095139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.095139 (E_RNA) where: Base-Base interactions energy: -367.406 where: short stacking energy: -153.365 Base-Backbone interact. energy: -0.100 local terms energy: -145.589238 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -40.574 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: 315 Temperature: 1.050000 Total energy: -446.117268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.117268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.117268 (E_RNA) where: Base-Base interactions energy: -310.340 where: short stacking energy: -143.542 Base-Backbone interact. energy: 1.828 local terms energy: -137.605219 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -468.580075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.580075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.580075 (E_RNA) where: Base-Base interactions energy: -308.192 where: short stacking energy: -146.372 Base-Backbone interact. energy: -0.223 local terms energy: -160.164506 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -371.311058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.311058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.311058 (E_RNA) where: Base-Base interactions energy: -255.355 where: short stacking energy: -104.864 Base-Backbone interact. energy: -0.869 local terms energy: -115.086441 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -19.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -327.498785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.498785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.498785 (E_RNA) where: Base-Base interactions energy: -219.559 where: short stacking energy: -106.325 Base-Backbone interact. energy: 0.004 local terms energy: -107.944144 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -25.006 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: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -163.672556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.672556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.672556 (E_RNA) where: Base-Base interactions energy: -66.814 where: short stacking energy: -57.794 Base-Backbone interact. energy: 0.791 local terms energy: -97.649410 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -1.921 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: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -160.826517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.826517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.826517 (E_RNA) where: Base-Base interactions energy: -56.691 where: short stacking energy: -54.821 Base-Backbone interact. energy: -0.478 local terms energy: -103.657856 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -7.671 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: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -142.685536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.685536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.685536 (E_RNA) where: Base-Base interactions energy: -54.272 where: short stacking energy: -41.575 Base-Backbone interact. energy: -0.520 local terms energy: -87.894052 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: 1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -542.672568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.672568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.672568 (E_RNA) where: Base-Base interactions energy: -377.837 where: short stacking energy: -155.452 Base-Backbone interact. energy: -0.725 local terms energy: -164.110908 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -486.682598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.682598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.682598 (E_RNA) where: Base-Base interactions energy: -322.147 where: short stacking energy: -146.862 Base-Backbone interact. energy: -0.725 local terms energy: -163.810322 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -24.366 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: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -503.634197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.634197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.634197 (E_RNA) where: Base-Base interactions energy: -342.421 where: short stacking energy: -155.073 Base-Backbone interact. energy: -0.284 local terms energy: -160.929201 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -41.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -454.043383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.043383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.043383 (E_RNA) where: Base-Base interactions energy: -310.444 where: short stacking energy: -126.809 Base-Backbone interact. energy: -0.648 local terms energy: -142.951472 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -431.800198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.800198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.800198 (E_RNA) where: Base-Base interactions energy: -282.811 where: short stacking energy: -125.334 Base-Backbone interact. energy: 0.294 local terms energy: -149.283712 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -406.678094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.678094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.678094 (E_RNA) where: Base-Base interactions energy: -282.159 where: short stacking energy: -115.881 Base-Backbone interact. energy: -0.380 local terms energy: -124.139177 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -25.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -351.323169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.323169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.323169 (E_RNA) where: Base-Base interactions energy: -228.707 where: short stacking energy: -95.519 Base-Backbone interact. energy: -0.456 local terms energy: -122.160752 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -157.622300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.622300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.622300 (E_RNA) where: Base-Base interactions energy: -56.355 where: short stacking energy: -51.112 Base-Backbone interact. energy: -0.799 local terms energy: -100.468852 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -12.368 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: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -160.468519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.468519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.468519 (E_RNA) where: Base-Base interactions energy: -68.029 where: short stacking energy: -47.280 Base-Backbone interact. energy: -0.352 local terms energy: -92.087632 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: 1.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -142.746702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.746702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.746702 (E_RNA) where: Base-Base interactions energy: -51.278 where: short stacking energy: -41.935 Base-Backbone interact. energy: -1.071 local terms energy: -90.397751 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: 1.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -535.566916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.566916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.566916 (E_RNA) where: Base-Base interactions energy: -365.186 where: short stacking energy: -157.855 Base-Backbone interact. energy: -0.578 local terms energy: -169.802372 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -491.959829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.959829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.959829 (E_RNA) where: Base-Base interactions energy: -326.819 where: short stacking energy: -157.830 Base-Backbone interact. energy: -1.802 local terms energy: -163.338390 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -46.770 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: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -505.228627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.228627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.228627 (E_RNA) where: Base-Base interactions energy: -359.549 where: short stacking energy: -150.587 Base-Backbone interact. energy: -0.259 local terms energy: -145.421087 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -443.211067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.211067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.211067 (E_RNA) where: Base-Base interactions energy: -291.502 where: short stacking energy: -139.193 Base-Backbone interact. energy: -0.713 local terms energy: -150.996103 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -439.559895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.559895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.559895 (E_RNA) where: Base-Base interactions energy: -296.263 where: short stacking energy: -126.809 Base-Backbone interact. energy: -0.231 local terms energy: -143.065224 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -32.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -392.179518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.179518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.179518 (E_RNA) where: Base-Base interactions energy: -257.859 where: short stacking energy: -124.311 Base-Backbone interact. energy: -1.154 local terms energy: -133.166340 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -29.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -440.871789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.871789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.871789 (E_RNA) where: Base-Base interactions energy: -302.061 where: short stacking energy: -122.530 Base-Backbone interact. energy: -0.355 local terms energy: -138.455871 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -168.322359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.322359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.322359 (E_RNA) where: Base-Base interactions energy: -70.216 where: short stacking energy: -44.209 Base-Backbone interact. energy: -0.403 local terms energy: -97.703633 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -6.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -152.118849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.118849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.118849 (E_RNA) where: Base-Base interactions energy: -59.927 where: short stacking energy: -59.771 Base-Backbone interact. energy: -0.111 local terms energy: -92.080852 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -8.979 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: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -175.651104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.651104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.651104 (E_RNA) where: Base-Base interactions energy: -76.585 where: short stacking energy: -67.011 Base-Backbone interact. energy: -0.152 local terms energy: -98.913588 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -17.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -555.486364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.486364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.486364 (E_RNA) where: Base-Base interactions energy: -378.292 where: short stacking energy: -168.541 Base-Backbone interact. energy: -0.100 local terms energy: -177.094654 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -50.704 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: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -497.861021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.861021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.861021 (E_RNA) where: Base-Base interactions energy: -330.984 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.483 local terms energy: -166.394188 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -508.899132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.899132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.899132 (E_RNA) where: Base-Base interactions energy: -364.583 where: short stacking energy: -161.671 Base-Backbone interact. energy: 0.154 local terms energy: -144.470789 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -483.233186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.233186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.233186 (E_RNA) where: Base-Base interactions energy: -333.209 where: short stacking energy: -152.448 Base-Backbone interact. energy: -0.248 local terms energy: -149.776831 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -42.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -448.947410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.947410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.947410 (E_RNA) where: Base-Base interactions energy: -302.921 where: short stacking energy: -131.545 Base-Backbone interact. energy: -0.053 local terms energy: -145.973012 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -383.033844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.033844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.033844 (E_RNA) where: Base-Base interactions energy: -241.369 where: short stacking energy: -103.704 Base-Backbone interact. energy: -0.088 local terms energy: -141.577103 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -31.695 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: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -400.241083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.241083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.241083 (E_RNA) where: Base-Base interactions energy: -272.600 where: short stacking energy: -115.342 Base-Backbone interact. energy: -0.345 local terms energy: -127.295965 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -30.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -170.898403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.898403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.898403 (E_RNA) where: Base-Base interactions energy: -71.288 where: short stacking energy: -57.022 Base-Backbone interact. energy: 0.804 local terms energy: -100.414237 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -2.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -149.058582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.058582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.058582 (E_RNA) where: Base-Base interactions energy: -69.827 where: short stacking energy: -51.560 Base-Backbone interact. energy: 3.748 local terms energy: -82.979189 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: 0.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -148.157697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.157697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.157697 (E_RNA) where: Base-Base interactions energy: -49.710 where: short stacking energy: -44.951 Base-Backbone interact. energy: -0.161 local terms energy: -98.286951 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -12.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -538.001680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.001680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.001680 (E_RNA) where: Base-Base interactions energy: -374.025 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.051 local terms energy: -163.925834 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -517.084749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.084749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.084749 (E_RNA) where: Base-Base interactions energy: -370.928 where: short stacking energy: -157.511 Base-Backbone interact. energy: -2.258 local terms energy: -143.898251 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -486.385980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.385980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.385980 (E_RNA) where: Base-Base interactions energy: -322.019 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.109 local terms energy: -164.258031 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -464.105201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.105201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.105201 (E_RNA) where: Base-Base interactions energy: -309.587 where: short stacking energy: -138.984 Base-Backbone interact. energy: -0.128 local terms energy: -154.390452 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -470.720573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.720573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.720573 (E_RNA) where: Base-Base interactions energy: -322.418 where: short stacking energy: -134.367 Base-Backbone interact. energy: 0.343 local terms energy: -148.645544 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -42.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -415.345259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.345259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.345259 (E_RNA) where: Base-Base interactions energy: -281.228 where: short stacking energy: -120.466 Base-Backbone interact. energy: -1.944 local terms energy: -132.173778 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -395.490378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.490378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.490378 (E_RNA) where: Base-Base interactions energy: -254.407 where: short stacking energy: -117.872 Base-Backbone interact. energy: -0.124 local terms energy: -140.959965 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -201.946338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.946338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.946338 (E_RNA) where: Base-Base interactions energy: -110.544 where: short stacking energy: -62.575 Base-Backbone interact. energy: -0.388 local terms energy: -91.014113 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -3.549 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: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -160.307932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.307932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.307932 (E_RNA) where: Base-Base interactions energy: -69.109 where: short stacking energy: -50.705 Base-Backbone interact. energy: 1.140 local terms energy: -92.338690 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -4.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -141.315881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.315881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.315881 (E_RNA) where: Base-Base interactions energy: -59.202 where: short stacking energy: -42.997 Base-Backbone interact. energy: -0.240 local terms energy: -81.874179 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: 8.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -542.281590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.281590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.281590 (E_RNA) where: Base-Base interactions energy: -384.126 where: short stacking energy: -169.443 Base-Backbone interact. energy: -0.963 local terms energy: -157.191675 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -511.102832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.102832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.102832 (E_RNA) where: Base-Base interactions energy: -363.027 where: short stacking energy: -161.620 Base-Backbone interact. energy: -0.063 local terms energy: -148.012299 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -470.119884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.119884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.119884 (E_RNA) where: Base-Base interactions energy: -320.762 where: short stacking energy: -145.171 Base-Backbone interact. energy: -0.068 local terms energy: -149.289856 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -473.333068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.333068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.333068 (E_RNA) where: Base-Base interactions energy: -325.006 where: short stacking energy: -148.643 Base-Backbone interact. energy: -0.680 local terms energy: -147.646420 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -45.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -464.677954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.677954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.677954 (E_RNA) where: Base-Base interactions energy: -313.594 where: short stacking energy: -146.564 Base-Backbone interact. energy: -0.063 local terms energy: -151.020877 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -422.862096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.862096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.862096 (E_RNA) where: Base-Base interactions energy: -293.232 where: short stacking energy: -118.843 Base-Backbone interact. energy: -0.115 local terms energy: -129.514449 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -30.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -382.931813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.931813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.931813 (E_RNA) where: Base-Base interactions energy: -242.970 where: short stacking energy: -124.798 Base-Backbone interact. energy: -0.309 local terms energy: -139.652983 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -243.834252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.834252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.834252 (E_RNA) where: Base-Base interactions energy: -138.755 where: short stacking energy: -86.220 Base-Backbone interact. energy: 0.214 local terms energy: -105.293123 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -15.397 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: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -159.042129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.042129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.042129 (E_RNA) where: Base-Base interactions energy: -57.548 where: short stacking energy: -56.241 Base-Backbone interact. energy: -0.425 local terms energy: -101.069261 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -5.611 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: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -141.646948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.646948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.646948 (E_RNA) where: Base-Base interactions energy: -66.377 where: short stacking energy: -52.324 Base-Backbone interact. energy: -0.372 local terms energy: -74.897647 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: 4.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -548.489448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.489448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.489448 (E_RNA) where: Base-Base interactions energy: -387.901 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.528 local terms energy: -160.060165 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -506.720857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.720857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.720857 (E_RNA) where: Base-Base interactions energy: -349.692 where: short stacking energy: -155.548 Base-Backbone interact. energy: -0.598 local terms energy: -156.430419 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -476.048795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.048795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.048795 (E_RNA) where: Base-Base interactions energy: -322.576 where: short stacking energy: -146.937 Base-Backbone interact. energy: -0.761 local terms energy: -152.711433 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -471.166129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.166129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.166129 (E_RNA) where: Base-Base interactions energy: -312.120 where: short stacking energy: -154.185 Base-Backbone interact. energy: -0.006 local terms energy: -159.040087 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -44.030 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: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -482.498966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.498966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.498966 (E_RNA) where: Base-Base interactions energy: -321.445 where: short stacking energy: -136.292 Base-Backbone interact. energy: 0.616 local terms energy: -161.670048 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -434.158991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.158991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.158991 (E_RNA) where: Base-Base interactions energy: -292.299 where: short stacking energy: -135.357 Base-Backbone interact. energy: -0.974 local terms energy: -140.886009 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -33.592 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: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -374.369002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.369002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.369002 (E_RNA) where: Base-Base interactions energy: -250.048 where: short stacking energy: -113.709 Base-Backbone interact. energy: -0.777 local terms energy: -123.544294 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -27.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -220.449747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.449747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.449747 (E_RNA) where: Base-Base interactions energy: -119.242 where: short stacking energy: -49.982 Base-Backbone interact. energy: 0.373 local terms energy: -101.580463 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -6.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -155.067392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.067392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.067392 (E_RNA) where: Base-Base interactions energy: -66.675 where: short stacking energy: -50.145 Base-Backbone interact. energy: -1.232 local terms energy: -87.160013 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: 0.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -137.250947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.250947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.250947 (E_RNA) where: Base-Base interactions energy: -50.347 where: short stacking energy: -30.940 Base-Backbone interact. energy: -0.579 local terms energy: -86.325086 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: 1.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -519.693727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.693727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.693727 (E_RNA) where: Base-Base interactions energy: -364.010 where: short stacking energy: -156.366 Base-Backbone interact. energy: -0.929 local terms energy: -154.754762 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -42.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -545.842587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.842587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.842587 (E_RNA) where: Base-Base interactions energy: -374.213 where: short stacking energy: -165.330 Base-Backbone interact. energy: -0.090 local terms energy: -171.539402 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -486.011206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.011206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.011206 (E_RNA) where: Base-Base interactions energy: -323.298 where: short stacking energy: -149.993 Base-Backbone interact. energy: -0.917 local terms energy: -161.795663 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -21.525 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: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -481.232220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.232220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.232220 (E_RNA) where: Base-Base interactions energy: -332.416 where: short stacking energy: -154.824 Base-Backbone interact. energy: -0.234 local terms energy: -148.582558 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -42.993 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: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -462.290140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.290140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.290140 (E_RNA) where: Base-Base interactions energy: -317.388 where: short stacking energy: -135.643 Base-Backbone interact. energy: -0.009 local terms energy: -144.892900 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -38.280 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: 322 Temperature: 1.150000 Total energy: -435.507149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.507149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.507149 (E_RNA) where: Base-Base interactions energy: -291.854 where: short stacking energy: -137.093 Base-Backbone interact. energy: -0.373 local terms energy: -143.279593 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -412.476502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.476502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.476502 (E_RNA) where: Base-Base interactions energy: -273.609 where: short stacking energy: -125.327 Base-Backbone interact. energy: -0.347 local terms energy: -138.520357 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -33.404 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: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -225.107888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.107888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.107888 (E_RNA) where: Base-Base interactions energy: -129.149 where: short stacking energy: -69.358 Base-Backbone interact. energy: -1.132 local terms energy: -94.827424 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -8.612 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: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -167.540876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.540876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.540876 (E_RNA) where: Base-Base interactions energy: -71.967 where: short stacking energy: -44.578 Base-Backbone interact. energy: -1.397 local terms energy: -94.176782 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -0.924 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: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -146.944054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.944054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.944054 (E_RNA) where: Base-Base interactions energy: -53.940 where: short stacking energy: -53.791 Base-Backbone interact. energy: -0.842 local terms energy: -92.162221 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -12.459 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: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -518.231593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.231593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.231593 (E_RNA) where: Base-Base interactions energy: -362.208 where: short stacking energy: -160.739 Base-Backbone interact. energy: -0.284 local terms energy: -155.739305 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -42.223 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: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -539.452552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.452552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.452552 (E_RNA) where: Base-Base interactions energy: -373.360 where: short stacking energy: -160.401 Base-Backbone interact. energy: -0.772 local terms energy: -165.320859 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -467.883082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.883082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.883082 (E_RNA) where: Base-Base interactions energy: -320.638 where: short stacking energy: -151.736 Base-Backbone interact. energy: -0.324 local terms energy: -146.921404 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -487.727110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.727110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.727110 (E_RNA) where: Base-Base interactions energy: -336.764 where: short stacking energy: -151.333 Base-Backbone interact. energy: -0.177 local terms energy: -150.786682 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -42.852 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: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -471.611559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.611559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.611559 (E_RNA) where: Base-Base interactions energy: -325.815 where: short stacking energy: -145.932 Base-Backbone interact. energy: -0.104 local terms energy: -145.691693 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -41.057 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: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -404.985947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.985947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.985947 (E_RNA) where: Base-Base interactions energy: -269.882 where: short stacking energy: -121.682 Base-Backbone interact. energy: -0.449 local terms energy: -134.655438 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -432.154253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.154253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.154253 (E_RNA) where: Base-Base interactions energy: -300.657 where: short stacking energy: -129.086 Base-Backbone interact. energy: -1.128 local terms energy: -130.369285 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -289.537864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.537864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.537864 (E_RNA) where: Base-Base interactions energy: -173.996 where: short stacking energy: -82.874 Base-Backbone interact. energy: -1.220 local terms energy: -114.321739 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -12.242 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: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -166.023232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.023232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.023232 (E_RNA) where: Base-Base interactions energy: -75.484 where: short stacking energy: -59.238 Base-Backbone interact. energy: -0.488 local terms energy: -90.050979 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -5.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -162.095118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.095118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.095118 (E_RNA) where: Base-Base interactions energy: -68.111 where: short stacking energy: -64.431 Base-Backbone interact. energy: -0.087 local terms energy: -93.896352 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -6.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -535.712490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.712490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.712490 (E_RNA) where: Base-Base interactions energy: -372.737 where: short stacking energy: -160.464 Base-Backbone interact. energy: -0.174 local terms energy: -162.801537 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -512.865737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.865737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.865737 (E_RNA) where: Base-Base interactions energy: -350.393 where: short stacking energy: -147.102 Base-Backbone interact. energy: -0.134 local terms energy: -162.338660 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -478.729908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.729908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.729908 (E_RNA) where: Base-Base interactions energy: -336.125 where: short stacking energy: -157.205 Base-Backbone interact. energy: -0.617 local terms energy: -141.988075 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -41.991 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: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -491.234723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.234723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.234723 (E_RNA) where: Base-Base interactions energy: -334.617 where: short stacking energy: -141.737 Base-Backbone interact. energy: 0.917 local terms energy: -157.535540 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -480.909256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.909256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.909256 (E_RNA) where: Base-Base interactions energy: -327.957 where: short stacking energy: -151.233 Base-Backbone interact. energy: -1.240 local terms energy: -151.712206 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -355.913429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.913429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.913429 (E_RNA) where: Base-Base interactions energy: -221.549 where: short stacking energy: -106.648 Base-Backbone interact. energy: -0.573 local terms energy: -133.792170 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -27.295 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: 324 Temperature: 1.200000 Total energy: -422.980695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.980695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.980695 (E_RNA) where: Base-Base interactions energy: -287.341 where: short stacking energy: -115.954 Base-Backbone interact. energy: -0.187 local terms energy: -135.452867 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -284.204079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.204079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.204079 (E_RNA) where: Base-Base interactions energy: -177.460 where: short stacking energy: -94.747 Base-Backbone interact. energy: -0.426 local terms energy: -106.318715 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -14.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -210.452800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.452800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.452800 (E_RNA) where: Base-Base interactions energy: -101.479 where: short stacking energy: -55.592 Base-Backbone interact. energy: -0.654 local terms energy: -108.319680 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -5.492 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: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -145.122908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.122908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.122908 (E_RNA) where: Base-Base interactions energy: -51.630 where: short stacking energy: -49.088 Base-Backbone interact. energy: 2.500 local terms energy: -95.992632 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -12.753 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -8.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -543.336723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.336723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.336723 (E_RNA) where: Base-Base interactions energy: -372.191 where: short stacking energy: -158.090 Base-Backbone interact. energy: 0.453 local terms energy: -171.598898 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -48.306 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: 325 Temperature: 0.950000 Total energy: -521.382505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.382505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.382505 (E_RNA) where: Base-Base interactions energy: -366.996 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.579 local terms energy: -153.808114 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -484.599744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.599744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.599744 (E_RNA) where: Base-Base interactions energy: -326.170 where: short stacking energy: -151.574 Base-Backbone interact. energy: 0.064 local terms energy: -158.494559 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -487.221469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.221469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.221469 (E_RNA) where: Base-Base interactions energy: -328.971 where: short stacking energy: -143.689 Base-Backbone interact. energy: -0.137 local terms energy: -158.113352 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -455.403315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.403315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.403315 (E_RNA) where: Base-Base interactions energy: -318.708 where: short stacking energy: -141.763 Base-Backbone interact. energy: -1.261 local terms energy: -135.434155 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -414.190990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.190990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.190990 (E_RNA) where: Base-Base interactions energy: -289.148 where: short stacking energy: -111.243 Base-Backbone interact. energy: -0.404 local terms energy: -124.638527 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -27.674 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: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -337.597929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.597929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.597929 (E_RNA) where: Base-Base interactions energy: -212.752 where: short stacking energy: -93.993 Base-Backbone interact. energy: 2.322 local terms energy: -127.168701 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -23.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -230.168195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.168195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.168195 (E_RNA) where: Base-Base interactions energy: -125.772 where: short stacking energy: -77.265 Base-Backbone interact. energy: -1.186 local terms energy: -103.209579 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -15.715 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: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -258.731856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.731856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.731856 (E_RNA) where: Base-Base interactions energy: -158.132 where: short stacking energy: -76.120 Base-Backbone interact. energy: -1.949 local terms energy: -98.650988 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -8.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -147.877888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.877888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.877888 (E_RNA) where: Base-Base interactions energy: -61.791 where: short stacking energy: -54.978 Base-Backbone interact. energy: -0.601 local terms energy: -85.485704 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -1.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -542.515268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.515268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.515268 (E_RNA) where: Base-Base interactions energy: -373.204 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.633 local terms energy: -168.677849 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -519.616031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.616031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.616031 (E_RNA) where: Base-Base interactions energy: -360.015 where: short stacking energy: -160.130 Base-Backbone interact. energy: -0.626 local terms energy: -158.974360 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -21.674 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: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -486.218956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.218956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.218956 (E_RNA) where: Base-Base interactions energy: -323.329 where: short stacking energy: -149.815 Base-Backbone interact. energy: -1.082 local terms energy: -161.808129 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -45.539 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: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -469.772863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.772863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.772863 (E_RNA) where: Base-Base interactions energy: -319.850 where: short stacking energy: -147.985 Base-Backbone interact. energy: -0.028 local terms energy: -149.894441 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -439.347110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.347110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.347110 (E_RNA) where: Base-Base interactions energy: -306.454 where: short stacking energy: -138.017 Base-Backbone interact. energy: -0.099 local terms energy: -132.793826 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -30.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -416.369198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.369198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.369198 (E_RNA) where: Base-Base interactions energy: -290.111 where: short stacking energy: -130.079 Base-Backbone interact. energy: 0.123 local terms energy: -126.381567 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -361.668252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.668252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.668252 (E_RNA) where: Base-Base interactions energy: -234.522 where: short stacking energy: -105.809 Base-Backbone interact. energy: 0.043 local terms energy: -127.189811 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -24.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -226.073614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.073614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.073614 (E_RNA) where: Base-Base interactions energy: -125.740 where: short stacking energy: -83.392 Base-Backbone interact. energy: -0.047 local terms energy: -100.286712 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -12.728 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: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -259.922414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.922414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.922414 (E_RNA) where: Base-Base interactions energy: -151.551 where: short stacking energy: -77.258 Base-Backbone interact. energy: -0.808 local terms energy: -107.563669 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -5.577 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: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -160.273130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.273130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.273130 (E_RNA) where: Base-Base interactions energy: -59.878 where: short stacking energy: -58.312 Base-Backbone interact. energy: -0.627 local terms energy: -99.768104 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -4.924 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: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -543.441571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.441571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.441571 (E_RNA) where: Base-Base interactions energy: -378.155 where: short stacking energy: -154.641 Base-Backbone interact. energy: -0.739 local terms energy: -164.547607 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -503.978007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.978007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.978007 (E_RNA) where: Base-Base interactions energy: -328.781 where: short stacking energy: -159.848 Base-Backbone interact. energy: -0.118 local terms energy: -175.079000 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -53.460 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: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -513.312291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.312291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.312291 (E_RNA) where: Base-Base interactions energy: -354.410 where: short stacking energy: -152.931 Base-Backbone interact. energy: -0.430 local terms energy: -158.472368 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -40.386 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: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -461.526917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.526917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.526917 (E_RNA) where: Base-Base interactions energy: -324.226 where: short stacking energy: -122.470 Base-Backbone interact. energy: 0.245 local terms energy: -137.545693 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -29.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -455.478450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.478450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.478450 (E_RNA) where: Base-Base interactions energy: -308.110 where: short stacking energy: -141.406 Base-Backbone interact. energy: -0.079 local terms energy: -147.289427 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -39.973 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: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -408.855644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.855644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.855644 (E_RNA) where: Base-Base interactions energy: -282.970 where: short stacking energy: -131.837 Base-Backbone interact. energy: 0.847 local terms energy: -126.732830 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -351.743510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.743510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.743510 (E_RNA) where: Base-Base interactions energy: -238.398 where: short stacking energy: -115.337 Base-Backbone interact. energy: -0.423 local terms energy: -112.922229 where: bonds (distance) C4'-P energy: -10.191 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -19.997 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: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -253.898317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.898317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.898317 (E_RNA) where: Base-Base interactions energy: -152.263 where: short stacking energy: -85.861 Base-Backbone interact. energy: 2.581 local terms energy: -104.216209 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -14.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -196.354497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.354497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.354497 (E_RNA) where: Base-Base interactions energy: -99.345 where: short stacking energy: -54.998 Base-Backbone interact. energy: 0.323 local terms energy: -97.332378 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -0.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -147.710596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.710596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.710596 (E_RNA) where: Base-Base interactions energy: -62.459 where: short stacking energy: -38.860 Base-Backbone interact. energy: -0.535 local terms energy: -84.716146 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: 1.948 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: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -512.892139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.892139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.892139 (E_RNA) where: Base-Base interactions energy: -347.003 where: short stacking energy: -172.697 Base-Backbone interact. energy: -0.165 local terms energy: -165.724280 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -544.620218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.620218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.620218 (E_RNA) where: Base-Base interactions energy: -379.714 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.393 local terms energy: -164.513487 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -22.745 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: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -493.636015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.636015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.636015 (E_RNA) where: Base-Base interactions energy: -352.598 where: short stacking energy: -150.412 Base-Backbone interact. energy: -1.096 local terms energy: -139.942255 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -448.110230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.110230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.110230 (E_RNA) where: Base-Base interactions energy: -314.390 where: short stacking energy: -132.560 Base-Backbone interact. energy: -0.183 local terms energy: -133.537574 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -31.763 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: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -450.070387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.070387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.070387 (E_RNA) where: Base-Base interactions energy: -311.510 where: short stacking energy: -134.823 Base-Backbone interact. energy: -0.332 local terms energy: -138.228003 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -439.810678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.810678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.810678 (E_RNA) where: Base-Base interactions energy: -297.311 where: short stacking energy: -141.385 Base-Backbone interact. energy: -0.590 local terms energy: -141.909334 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -360.902832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.902832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.902832 (E_RNA) where: Base-Base interactions energy: -243.392 where: short stacking energy: -113.945 Base-Backbone interact. energy: 1.604 local terms energy: -119.114234 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -22.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -255.420936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.420936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.420936 (E_RNA) where: Base-Base interactions energy: -160.262 where: short stacking energy: -73.837 Base-Backbone interact. energy: -0.560 local terms energy: -94.598557 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -8.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -152.212210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.212210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.212210 (E_RNA) where: Base-Base interactions energy: -63.824 where: short stacking energy: -53.601 Base-Backbone interact. energy: -0.479 local terms energy: -87.908863 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -5.559 tors. eta vs tors. theta energy: -1.018 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: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -147.635053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.635053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.635053 (E_RNA) where: Base-Base interactions energy: -59.431 where: short stacking energy: -50.322 Base-Backbone interact. energy: -0.185 local terms energy: -88.018727 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -3.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -506.228472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.228472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.228472 (E_RNA) where: Base-Base interactions energy: -339.603 where: short stacking energy: -159.902 Base-Backbone interact. energy: 0.250 local terms energy: -166.875178 where: bonds (distance) C4'-P energy: -33.568 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -47.453 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: 329 Temperature: 0.950000 Total energy: -536.716471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.716471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.716471 (E_RNA) where: Base-Base interactions energy: -384.835 where: short stacking energy: -158.166 Base-Backbone interact. energy: -0.136 local terms energy: -151.745151 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -490.360852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.360852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.360852 (E_RNA) where: Base-Base interactions energy: -341.295 where: short stacking energy: -140.676 Base-Backbone interact. energy: -0.820 local terms energy: -148.245733 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -453.664118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.664118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.664118 (E_RNA) where: Base-Base interactions energy: -317.425 where: short stacking energy: -137.137 Base-Backbone interact. energy: -0.520 local terms energy: -135.719022 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -433.085582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.085582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.085582 (E_RNA) where: Base-Base interactions energy: -303.659 where: short stacking energy: -131.124 Base-Backbone interact. energy: -0.058 local terms energy: -129.368787 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -443.162050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.162050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.162050 (E_RNA) where: Base-Base interactions energy: -316.637 where: short stacking energy: -137.774 Base-Backbone interact. energy: 1.030 local terms energy: -127.554644 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -29.915 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: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -373.166560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.166560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.166560 (E_RNA) where: Base-Base interactions energy: -241.004 where: short stacking energy: -115.696 Base-Backbone interact. energy: 0.734 local terms energy: -132.896313 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -32.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -291.904247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.904247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.904247 (E_RNA) where: Base-Base interactions energy: -174.817 where: short stacking energy: -82.669 Base-Backbone interact. energy: -0.909 local terms energy: -116.178413 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -15.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -173.164702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.164702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.164702 (E_RNA) where: Base-Base interactions energy: -77.552 where: short stacking energy: -59.606 Base-Backbone interact. energy: -0.466 local terms energy: -95.146635 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -6.085 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: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -158.502480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.502480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.502480 (E_RNA) where: Base-Base interactions energy: -54.426 where: short stacking energy: -50.260 Base-Backbone interact. energy: -1.014 local terms energy: -103.062535 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -1.997 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: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -550.067579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.067579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.067579 (E_RNA) where: Base-Base interactions energy: -386.353 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.546 local terms energy: -163.168956 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -489.651265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.651265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.651265 (E_RNA) where: Base-Base interactions energy: -329.076 where: short stacking energy: -152.991 Base-Backbone interact. energy: 1.906 local terms energy: -162.481166 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -491.088631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.088631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.088631 (E_RNA) where: Base-Base interactions energy: -342.815 where: short stacking energy: -150.480 Base-Backbone interact. energy: -0.113 local terms energy: -148.160506 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -471.354248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.354248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.354248 (E_RNA) where: Base-Base interactions energy: -320.017 where: short stacking energy: -148.608 Base-Backbone interact. energy: -0.634 local terms energy: -150.703480 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -459.196841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.196841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.196841 (E_RNA) where: Base-Base interactions energy: -320.387 where: short stacking energy: -146.437 Base-Backbone interact. energy: 3.254 local terms energy: -142.064169 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -401.771647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.771647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.771647 (E_RNA) where: Base-Base interactions energy: -289.699 where: short stacking energy: -118.550 Base-Backbone interact. energy: -0.752 local terms energy: -111.320478 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -380.439047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.439047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.439047 (E_RNA) where: Base-Base interactions energy: -250.538 where: short stacking energy: -110.472 Base-Backbone interact. energy: 0.100 local terms energy: -130.001112 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -30.404 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: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -224.988456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.988456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.988456 (E_RNA) where: Base-Base interactions energy: -134.317 where: short stacking energy: -60.073 Base-Backbone interact. energy: -0.531 local terms energy: -90.140503 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -8.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -170.175249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.175249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.175249 (E_RNA) where: Base-Base interactions energy: -73.882 where: short stacking energy: -52.953 Base-Backbone interact. energy: -0.637 local terms energy: -95.656057 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -3.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -163.195385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.195385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.195385 (E_RNA) where: Base-Base interactions energy: -77.268 where: short stacking energy: -37.347 Base-Backbone interact. energy: 0.294 local terms energy: -86.221256 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -3.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -542.676040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.676040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.676040 (E_RNA) where: Base-Base interactions energy: -370.160 where: short stacking energy: -154.809 Base-Backbone interact. energy: -0.408 local terms energy: -172.108367 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -485.332355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.332355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.332355 (E_RNA) where: Base-Base interactions energy: -328.719 where: short stacking energy: -157.869 Base-Backbone interact. energy: 0.405 local terms energy: -157.018663 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -481.143844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.143844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.143844 (E_RNA) where: Base-Base interactions energy: -324.480 where: short stacking energy: -133.569 Base-Backbone interact. energy: -0.192 local terms energy: -156.472206 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -490.832742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.832742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.832742 (E_RNA) where: Base-Base interactions energy: -327.188 where: short stacking energy: -153.897 Base-Backbone interact. energy: -0.741 local terms energy: -162.903184 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -48.562 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: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -448.752414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.752414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.752414 (E_RNA) where: Base-Base interactions energy: -308.117 where: short stacking energy: -138.319 Base-Backbone interact. energy: -0.298 local terms energy: -140.337664 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -366.291258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.291258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.291258 (E_RNA) where: Base-Base interactions energy: -220.927 where: short stacking energy: -105.375 Base-Backbone interact. energy: -0.815 local terms energy: -144.549405 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -372.630652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.630652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.630652 (E_RNA) where: Base-Base interactions energy: -251.770 where: short stacking energy: -107.594 Base-Backbone interact. energy: -0.267 local terms energy: -120.594021 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -23.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -215.628662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.628662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.628662 (E_RNA) where: Base-Base interactions energy: -115.798 where: short stacking energy: -58.499 Base-Backbone interact. energy: -0.151 local terms energy: -99.679426 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -8.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -145.955820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.955820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.955820 (E_RNA) where: Base-Base interactions energy: -56.177 where: short stacking energy: -52.427 Base-Backbone interact. energy: 0.353 local terms energy: -90.131428 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -1.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -142.771946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.771946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.771946 (E_RNA) where: Base-Base interactions energy: -64.242 where: short stacking energy: -53.567 Base-Backbone interact. energy: -1.182 local terms energy: -77.347850 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: 2.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -544.432914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.432914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.432914 (E_RNA) where: Base-Base interactions energy: -378.802 where: short stacking energy: -160.181 Base-Backbone interact. energy: -0.056 local terms energy: -165.574599 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -468.094998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.094998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.094998 (E_RNA) where: Base-Base interactions energy: -313.881 where: short stacking energy: -149.695 Base-Backbone interact. energy: -0.215 local terms energy: -153.999366 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -487.657728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.657728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.657728 (E_RNA) where: Base-Base interactions energy: -342.789 where: short stacking energy: -151.368 Base-Backbone interact. energy: -0.136 local terms energy: -144.732153 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -491.154111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.154111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.154111 (E_RNA) where: Base-Base interactions energy: -333.558 where: short stacking energy: -149.794 Base-Backbone interact. energy: -1.006 local terms energy: -156.589902 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -46.634 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: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -452.761638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.761638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.761638 (E_RNA) where: Base-Base interactions energy: -296.295 where: short stacking energy: -127.496 Base-Backbone interact. energy: -0.236 local terms energy: -156.231062 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -415.362626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.362626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.362626 (E_RNA) where: Base-Base interactions energy: -279.435 where: short stacking energy: -127.399 Base-Backbone interact. energy: 0.670 local terms energy: -136.597322 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -374.979659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.979659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.979659 (E_RNA) where: Base-Base interactions energy: -249.469 where: short stacking energy: -101.044 Base-Backbone interact. energy: -0.750 local terms energy: -124.760879 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -29.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -225.701245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.701245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.701245 (E_RNA) where: Base-Base interactions energy: -115.878 where: short stacking energy: -66.067 Base-Backbone interact. energy: -1.420 local terms energy: -108.403747 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -13.682 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: 332 Temperature: 1.300000 Total energy: -177.819473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.819473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.819473 (E_RNA) where: Base-Base interactions energy: -95.358 where: short stacking energy: -68.805 Base-Backbone interact. energy: 1.810 local terms energy: -84.271506 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -5.241 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: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -168.544918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.544918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.544918 (E_RNA) where: Base-Base interactions energy: -77.548 where: short stacking energy: -49.126 Base-Backbone interact. energy: -0.872 local terms energy: -90.124804 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -9.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -555.197652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.197652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.197652 (E_RNA) where: Base-Base interactions energy: -385.813 where: short stacking energy: -154.485 Base-Backbone interact. energy: 1.032 local terms energy: -170.416824 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -507.211163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.211163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.211163 (E_RNA) where: Base-Base interactions energy: -343.091 where: short stacking energy: -168.021 Base-Backbone interact. energy: -0.004 local terms energy: -164.116548 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -463.242440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.242440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.242440 (E_RNA) where: Base-Base interactions energy: -308.787 where: short stacking energy: -150.828 Base-Backbone interact. energy: -0.472 local terms energy: -153.983056 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -488.741827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.741827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.741827 (E_RNA) where: Base-Base interactions energy: -344.784 where: short stacking energy: -154.337 Base-Backbone interact. energy: -0.744 local terms energy: -143.214292 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -46.968 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: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -466.275457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.275457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.275457 (E_RNA) where: Base-Base interactions energy: -314.847 where: short stacking energy: -148.937 Base-Backbone interact. energy: -0.757 local terms energy: -150.670689 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -439.487809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.487809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.487809 (E_RNA) where: Base-Base interactions energy: -295.879 where: short stacking energy: -141.267 Base-Backbone interact. energy: -0.004 local terms energy: -143.604521 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -390.344326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.344326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.344326 (E_RNA) where: Base-Base interactions energy: -267.316 where: short stacking energy: -105.817 Base-Backbone interact. energy: -1.639 local terms energy: -121.389880 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -229.760218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.760218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.760218 (E_RNA) where: Base-Base interactions energy: -113.753 where: short stacking energy: -71.202 Base-Backbone interact. energy: -0.491 local terms energy: -115.516493 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -7.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -182.438450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.438450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.438450 (E_RNA) where: Base-Base interactions energy: -91.124 where: short stacking energy: -62.426 Base-Backbone interact. energy: 0.687 local terms energy: -92.001009 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -4.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -139.965544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.965544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.965544 (E_RNA) where: Base-Base interactions energy: -56.026 where: short stacking energy: -52.042 Base-Backbone interact. energy: -0.309 local terms energy: -83.630812 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -2.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -543.569697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.569697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.569697 (E_RNA) where: Base-Base interactions energy: -384.457 where: short stacking energy: -164.338 Base-Backbone interact. energy: -0.254 local terms energy: -158.858250 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -43.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -504.603097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.603097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.603097 (E_RNA) where: Base-Base interactions energy: -337.433 where: short stacking energy: -151.627 Base-Backbone interact. energy: -0.231 local terms energy: -166.939072 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -506.972212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.972212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.972212 (E_RNA) where: Base-Base interactions energy: -354.725 where: short stacking energy: -158.812 Base-Backbone interact. energy: -0.792 local terms energy: -151.455401 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -461.447513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.447513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.447513 (E_RNA) where: Base-Base interactions energy: -307.321 where: short stacking energy: -136.144 Base-Backbone interact. energy: -0.015 local terms energy: -154.111865 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -452.045144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.045144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.045144 (E_RNA) where: Base-Base interactions energy: -311.394 where: short stacking energy: -142.321 Base-Backbone interact. energy: -0.849 local terms energy: -139.802056 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -431.586926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.586926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.586926 (E_RNA) where: Base-Base interactions energy: -289.950 where: short stacking energy: -125.356 Base-Backbone interact. energy: -0.982 local terms energy: -140.654787 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -41.717 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: 334 Temperature: 1.200000 Total energy: -394.491754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.491754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.491754 (E_RNA) where: Base-Base interactions energy: -277.451 where: short stacking energy: -121.038 Base-Backbone interact. energy: 0.625 local terms energy: -117.665138 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -24.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -258.100795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.100795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.100795 (E_RNA) where: Base-Base interactions energy: -136.316 where: short stacking energy: -69.551 Base-Backbone interact. energy: 0.015 local terms energy: -121.799942 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -11.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -198.321730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.321730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.321730 (E_RNA) where: Base-Base interactions energy: -90.777 where: short stacking energy: -65.254 Base-Backbone interact. energy: -0.481 local terms energy: -107.063612 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -5.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -133.083731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.083731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.083731 (E_RNA) where: Base-Base interactions energy: -56.212 where: short stacking energy: -39.272 Base-Backbone interact. energy: 0.279 local terms energy: -77.150969 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -2.102 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: 335 Temperature: 0.900000 Total energy: -533.676056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.676056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.676056 (E_RNA) where: Base-Base interactions energy: -373.148 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.805 local terms energy: -159.722850 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -43.900 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: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -505.474017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.474017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.474017 (E_RNA) where: Base-Base interactions energy: -353.626 where: short stacking energy: -150.502 Base-Backbone interact. energy: -1.623 local terms energy: -150.224834 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -473.716636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.716636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.716636 (E_RNA) where: Base-Base interactions energy: -331.402 where: short stacking energy: -156.663 Base-Backbone interact. energy: -0.702 local terms energy: -141.612296 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -464.806042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.806042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.806042 (E_RNA) where: Base-Base interactions energy: -314.224 where: short stacking energy: -131.166 Base-Backbone interact. energy: -0.306 local terms energy: -150.276254 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -39.274 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: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -441.826124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.826124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.826124 (E_RNA) where: Base-Base interactions energy: -301.524 where: short stacking energy: -132.816 Base-Backbone interact. energy: 0.081 local terms energy: -140.382750 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -404.877487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.877487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.877487 (E_RNA) where: Base-Base interactions energy: -274.454 where: short stacking energy: -122.092 Base-Backbone interact. energy: -0.227 local terms energy: -130.196559 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -423.778566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.778566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.778566 (E_RNA) where: Base-Base interactions energy: -286.924 where: short stacking energy: -124.361 Base-Backbone interact. energy: -0.524 local terms energy: -136.329911 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -219.227662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.227662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.227662 (E_RNA) where: Base-Base interactions energy: -130.186 where: short stacking energy: -57.464 Base-Backbone interact. energy: -0.546 local terms energy: -88.495651 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -7.003 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: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -199.332523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.332523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.332523 (E_RNA) where: Base-Base interactions energy: -100.193 where: short stacking energy: -53.111 Base-Backbone interact. energy: -0.835 local terms energy: -98.304527 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -2.472 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: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -152.876783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.876783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.876783 (E_RNA) where: Base-Base interactions energy: -61.963 where: short stacking energy: -47.096 Base-Backbone interact. energy: 0.560 local terms energy: -91.473878 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: 5.907 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: 336 Temperature: 0.900000 Total energy: -511.302319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.302319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.302319 (E_RNA) where: Base-Base interactions energy: -361.390 where: short stacking energy: -145.147 Base-Backbone interact. energy: -0.171 local terms energy: -149.741813 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -530.371702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.371702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.371702 (E_RNA) where: Base-Base interactions energy: -375.004 where: short stacking energy: -153.133 Base-Backbone interact. energy: -0.608 local terms energy: -154.759326 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -473.923545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.923545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.923545 (E_RNA) where: Base-Base interactions energy: -327.241 where: short stacking energy: -145.021 Base-Backbone interact. energy: -0.424 local terms energy: -146.257822 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -475.387154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.387154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.387154 (E_RNA) where: Base-Base interactions energy: -320.122 where: short stacking energy: -144.571 Base-Backbone interact. energy: -0.728 local terms energy: -154.537187 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -457.230938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.230938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.230938 (E_RNA) where: Base-Base interactions energy: -305.556 where: short stacking energy: -138.043 Base-Backbone interact. energy: -1.548 local terms energy: -150.126424 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -403.753355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.753355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.753355 (E_RNA) where: Base-Base interactions energy: -270.081 where: short stacking energy: -130.583 Base-Backbone interact. energy: 0.444 local terms energy: -134.116473 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -32.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -369.321356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.321356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.321356 (E_RNA) where: Base-Base interactions energy: -241.919 where: short stacking energy: -109.281 Base-Backbone interact. energy: -0.529 local terms energy: -126.872650 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -29.601 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: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -293.381260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.381260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.381260 (E_RNA) where: Base-Base interactions energy: -198.956 where: short stacking energy: -99.157 Base-Backbone interact. energy: -1.548 local terms energy: -92.878072 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -12.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -202.837893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.837893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.837893 (E_RNA) where: Base-Base interactions energy: -112.937 where: short stacking energy: -69.400 Base-Backbone interact. energy: -0.034 local terms energy: -89.866512 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -4.456 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: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -146.097665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.097665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.097665 (E_RNA) where: Base-Base interactions energy: -61.746 where: short stacking energy: -45.057 Base-Backbone interact. energy: -1.309 local terms energy: -83.043273 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -5.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -532.372212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.372212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.372212 (E_RNA) where: Base-Base interactions energy: -364.508 where: short stacking energy: -163.415 Base-Backbone interact. energy: -0.101 local terms energy: -167.762898 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -528.219618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.219618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.219618 (E_RNA) where: Base-Base interactions energy: -368.925 where: short stacking energy: -151.920 Base-Backbone interact. energy: -0.113 local terms energy: -159.180919 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -502.962463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.962463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.962463 (E_RNA) where: Base-Base interactions energy: -342.063 where: short stacking energy: -154.686 Base-Backbone interact. energy: -0.513 local terms energy: -160.386130 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -40.304 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: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -458.437778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.437778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.437778 (E_RNA) where: Base-Base interactions energy: -313.987 where: short stacking energy: -134.593 Base-Backbone interact. energy: -1.859 local terms energy: -142.591839 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -35.658 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: 337 Temperature: 1.100000 Total energy: -465.636679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.636679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.636679 (E_RNA) where: Base-Base interactions energy: -315.136 where: short stacking energy: -143.078 Base-Backbone interact. energy: -0.043 local terms energy: -150.458194 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -41.003 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: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -396.963811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.963811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.963811 (E_RNA) where: Base-Base interactions energy: -265.536 where: short stacking energy: -113.910 Base-Backbone interact. energy: -0.341 local terms energy: -131.086808 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -26.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -345.351288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.351288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.351288 (E_RNA) where: Base-Base interactions energy: -219.520 where: short stacking energy: -107.883 Base-Backbone interact. energy: -0.114 local terms energy: -125.716438 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -28.566 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: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -279.643834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.643834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.643834 (E_RNA) where: Base-Base interactions energy: -171.746 where: short stacking energy: -86.122 Base-Backbone interact. energy: 0.288 local terms energy: -108.186315 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -11.810 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: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -216.013130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.013130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.013130 (E_RNA) where: Base-Base interactions energy: -119.864 where: short stacking energy: -71.975 Base-Backbone interact. energy: 3.124 local terms energy: -99.273692 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -14.337 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: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -147.806379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.806379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.806379 (E_RNA) where: Base-Base interactions energy: -64.181 where: short stacking energy: -54.229 Base-Backbone interact. energy: -0.408 local terms energy: -83.216701 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -4.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -544.211193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.211193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.211193 (E_RNA) where: Base-Base interactions energy: -379.060 where: short stacking energy: -158.450 Base-Backbone interact. energy: -0.471 local terms energy: -164.679750 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -44.460 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: 338 Temperature: 0.950000 Total energy: -515.988826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.988826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.988826 (E_RNA) where: Base-Base interactions energy: -358.235 where: short stacking energy: -153.470 Base-Backbone interact. energy: -0.299 local terms energy: -157.455551 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -44.415 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: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -500.491666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.491666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.491666 (E_RNA) where: Base-Base interactions energy: -332.907 where: short stacking energy: -151.095 Base-Backbone interact. energy: -0.553 local terms energy: -167.032112 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -47.080 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: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -450.216227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.216227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.216227 (E_RNA) where: Base-Base interactions energy: -302.321 where: short stacking energy: -124.771 Base-Backbone interact. energy: -0.474 local terms energy: -147.421461 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -435.573004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.573004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.573004 (E_RNA) where: Base-Base interactions energy: -294.971 where: short stacking energy: -123.492 Base-Backbone interact. energy: -0.482 local terms energy: -140.120731 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -20.965 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: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -400.329930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.329930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.329930 (E_RNA) where: Base-Base interactions energy: -268.652 where: short stacking energy: -124.899 Base-Backbone interact. energy: -0.159 local terms energy: -131.518395 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -27.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -336.251385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.251385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.251385 (E_RNA) where: Base-Base interactions energy: -212.095 where: short stacking energy: -105.741 Base-Backbone interact. energy: -0.583 local terms energy: -123.573764 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -19.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -294.769137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.769137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.769137 (E_RNA) where: Base-Base interactions energy: -186.758 where: short stacking energy: -76.349 Base-Backbone interact. energy: 5.689 local terms energy: -113.700656 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -9.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -231.124129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.124129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.124129 (E_RNA) where: Base-Base interactions energy: -123.300 where: short stacking energy: -62.700 Base-Backbone interact. energy: -0.550 local terms energy: -107.273349 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -6.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -144.801598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.801598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.801598 (E_RNA) where: Base-Base interactions energy: -64.012 where: short stacking energy: -43.652 Base-Backbone interact. energy: 1.921 local terms energy: -82.710490 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -0.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -546.420650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.420650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.420650 (E_RNA) where: Base-Base interactions energy: -382.775 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.114 local terms energy: -163.532263 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -46.976 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: 339 Temperature: 0.950000 Total energy: -506.772954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.772954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.772954 (E_RNA) where: Base-Base interactions energy: -346.853 where: short stacking energy: -151.986 Base-Backbone interact. energy: -0.007 local terms energy: -159.912980 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -44.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -472.994596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.994596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.994596 (E_RNA) where: Base-Base interactions energy: -317.304 where: short stacking energy: -136.887 Base-Backbone interact. energy: -0.234 local terms energy: -155.457065 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -442.200553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.200553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.200553 (E_RNA) where: Base-Base interactions energy: -306.187 where: short stacking energy: -130.108 Base-Backbone interact. energy: -0.023 local terms energy: -135.991440 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -35.174 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: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -438.588375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.588375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.588375 (E_RNA) where: Base-Base interactions energy: -292.369 where: short stacking energy: -135.232 Base-Backbone interact. energy: -0.138 local terms energy: -146.081054 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -433.742543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.742543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.742543 (E_RNA) where: Base-Base interactions energy: -291.765 where: short stacking energy: -129.535 Base-Backbone interact. energy: -2.098 local terms energy: -139.879450 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -38.766 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: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -383.392697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.392697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.392697 (E_RNA) where: Base-Base interactions energy: -256.505 where: short stacking energy: -122.575 Base-Backbone interact. energy: -0.513 local terms energy: -126.375369 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -30.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -297.021668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.021668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.021668 (E_RNA) where: Base-Base interactions energy: -181.915 where: short stacking energy: -81.301 Base-Backbone interact. energy: -1.438 local terms energy: -113.669483 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -11.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -242.416322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.416322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.416322 (E_RNA) where: Base-Base interactions energy: -146.646 where: short stacking energy: -75.898 Base-Backbone interact. energy: -0.315 local terms energy: -95.454532 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -12.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -152.989800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.989800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.989800 (E_RNA) where: Base-Base interactions energy: -54.404 where: short stacking energy: -47.887 Base-Backbone interact. energy: -0.405 local terms energy: -98.180930 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -4.219 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: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -553.219553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.219553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.219553 (E_RNA) where: Base-Base interactions energy: -384.235 where: short stacking energy: -160.407 Base-Backbone interact. energy: -0.414 local terms energy: -168.570121 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -46.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -520.972107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.972107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.972107 (E_RNA) where: Base-Base interactions energy: -355.284 where: short stacking energy: -154.283 Base-Backbone interact. energy: -0.530 local terms energy: -165.157355 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -478.111885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.111885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.111885 (E_RNA) where: Base-Base interactions energy: -325.987 where: short stacking energy: -130.208 Base-Backbone interact. energy: -0.366 local terms energy: -151.758606 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -465.817566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.817566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.817566 (E_RNA) where: Base-Base interactions energy: -330.600 where: short stacking energy: -148.027 Base-Backbone interact. energy: -0.477 local terms energy: -134.740801 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -457.495652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.495652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.495652 (E_RNA) where: Base-Base interactions energy: -315.020 where: short stacking energy: -139.719 Base-Backbone interact. energy: -1.158 local terms energy: -141.318509 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -437.826979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.826979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.826979 (E_RNA) where: Base-Base interactions energy: -287.336 where: short stacking energy: -121.520 Base-Backbone interact. energy: -0.437 local terms energy: -150.053873 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -385.185421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.185421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.185421 (E_RNA) where: Base-Base interactions energy: -257.075 where: short stacking energy: -109.177 Base-Backbone interact. energy: 0.103 local terms energy: -128.213248 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -28.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -306.579584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.579584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.579584 (E_RNA) where: Base-Base interactions energy: -203.828 where: short stacking energy: -91.181 Base-Backbone interact. energy: -1.044 local terms energy: -101.707715 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -19.560 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: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -245.085822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.085822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.085822 (E_RNA) where: Base-Base interactions energy: -128.034 where: short stacking energy: -80.443 Base-Backbone interact. energy: -0.982 local terms energy: -116.070288 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -17.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -140.878839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.878839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.878839 (E_RNA) where: Base-Base interactions energy: -55.305 where: short stacking energy: -48.708 Base-Backbone interact. energy: -1.149 local terms energy: -84.424371 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: 1.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -543.282630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.282630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.282630 (E_RNA) where: Base-Base interactions energy: -384.898 where: short stacking energy: -166.787 Base-Backbone interact. energy: -0.311 local terms energy: -158.072714 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -509.810248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.810248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.810248 (E_RNA) where: Base-Base interactions energy: -357.159 where: short stacking energy: -159.900 Base-Backbone interact. energy: -0.571 local terms energy: -152.080773 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -487.537930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.537930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.537930 (E_RNA) where: Base-Base interactions energy: -345.282 where: short stacking energy: -147.239 Base-Backbone interact. energy: -1.722 local terms energy: -140.534370 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -32.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -470.035115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.035115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.035115 (E_RNA) where: Base-Base interactions energy: -325.658 where: short stacking energy: -154.191 Base-Backbone interact. energy: -0.013 local terms energy: -144.364707 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -452.602334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.602334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.602334 (E_RNA) where: Base-Base interactions energy: -314.661 where: short stacking energy: -131.340 Base-Backbone interact. energy: -0.229 local terms energy: -137.711840 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -419.249872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.249872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.249872 (E_RNA) where: Base-Base interactions energy: -281.431 where: short stacking energy: -132.893 Base-Backbone interact. energy: -0.100 local terms energy: -137.718995 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -413.552948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.552948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.552948 (E_RNA) where: Base-Base interactions energy: -282.182 where: short stacking energy: -117.703 Base-Backbone interact. energy: -0.106 local terms energy: -131.264197 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -296.990967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.990967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.990967 (E_RNA) where: Base-Base interactions energy: -187.739 where: short stacking energy: -96.902 Base-Backbone interact. energy: -1.105 local terms energy: -108.147045 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -20.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -234.794099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.794099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.794099 (E_RNA) where: Base-Base interactions energy: -143.973 where: short stacking energy: -78.213 Base-Backbone interact. energy: -0.274 local terms energy: -90.547832 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -9.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -161.563064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.563064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.563064 (E_RNA) where: Base-Base interactions energy: -57.035 where: short stacking energy: -43.515 Base-Backbone interact. energy: -0.779 local terms energy: -103.748483 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -2.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -544.508280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.508280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.508280 (E_RNA) where: Base-Base interactions energy: -388.298 where: short stacking energy: -153.416 Base-Backbone interact. energy: -0.563 local terms energy: -155.646936 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -47.045 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: 342 Temperature: 0.950000 Total energy: -523.408128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.408128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.408128 (E_RNA) where: Base-Base interactions energy: -364.815 where: short stacking energy: -166.130 Base-Backbone interact. energy: -0.129 local terms energy: -158.464072 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -451.387870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.387870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.387870 (E_RNA) where: Base-Base interactions energy: -312.079 where: short stacking energy: -134.020 Base-Backbone interact. energy: -0.933 local terms energy: -138.376093 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -24.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -466.129039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.129039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.129039 (E_RNA) where: Base-Base interactions energy: -312.867 where: short stacking energy: -141.551 Base-Backbone interact. energy: 0.183 local terms energy: -153.444736 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -38.092 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: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -423.079367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.079367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.079367 (E_RNA) where: Base-Base interactions energy: -272.871 where: short stacking energy: -122.672 Base-Backbone interact. energy: -0.211 local terms energy: -149.997734 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -18.924 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: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -446.864053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.864053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.864053 (E_RNA) where: Base-Base interactions energy: -306.662 where: short stacking energy: -124.800 Base-Backbone interact. energy: 0.377 local terms energy: -140.578754 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -32.592 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: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -370.598640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.598640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.598640 (E_RNA) where: Base-Base interactions energy: -246.978 where: short stacking energy: -100.171 Base-Backbone interact. energy: -0.191 local terms energy: -123.429588 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -31.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -279.692843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.692843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.692843 (E_RNA) where: Base-Base interactions energy: -173.422 where: short stacking energy: -79.066 Base-Backbone interact. energy: -0.292 local terms energy: -105.978769 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -14.437 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: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -217.478489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.478489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.478489 (E_RNA) where: Base-Base interactions energy: -120.878 where: short stacking energy: -83.500 Base-Backbone interact. energy: -0.078 local terms energy: -96.522618 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -17.140 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: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -158.100714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.100714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.100714 (E_RNA) where: Base-Base interactions energy: -71.503 where: short stacking energy: -57.158 Base-Backbone interact. energy: -0.213 local terms energy: -86.384746 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -7.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -541.240720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.240720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.240720 (E_RNA) where: Base-Base interactions energy: -391.121 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.663 local terms energy: -149.456380 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -508.020342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.020342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.020342 (E_RNA) where: Base-Base interactions energy: -352.777 where: short stacking energy: -156.788 Base-Backbone interact. energy: -0.627 local terms energy: -154.616345 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -44.512 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: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -456.011192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.011192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.011192 (E_RNA) where: Base-Base interactions energy: -318.352 where: short stacking energy: -137.745 Base-Backbone interact. energy: -0.383 local terms energy: -137.276689 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -26.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -460.904811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.904811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.904811 (E_RNA) where: Base-Base interactions energy: -319.423 where: short stacking energy: -143.866 Base-Backbone interact. energy: -0.029 local terms energy: -141.453155 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -41.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -422.816017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.816017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.816017 (E_RNA) where: Base-Base interactions energy: -277.728 where: short stacking energy: -130.523 Base-Backbone interact. energy: -0.029 local terms energy: -145.059158 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -440.312785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.312785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.312785 (E_RNA) where: Base-Base interactions energy: -305.125 where: short stacking energy: -128.246 Base-Backbone interact. energy: -0.032 local terms energy: -135.156179 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -384.046265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.046265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.046265 (E_RNA) where: Base-Base interactions energy: -252.663 where: short stacking energy: -127.211 Base-Backbone interact. energy: -0.755 local terms energy: -130.628130 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -32.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -294.331870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.331870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.331870 (E_RNA) where: Base-Base interactions energy: -178.203 where: short stacking energy: -82.964 Base-Backbone interact. energy: -0.699 local terms energy: -115.429792 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -15.828 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: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -236.595312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.595312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.595312 (E_RNA) where: Base-Base interactions energy: -142.571 where: short stacking energy: -94.544 Base-Backbone interact. energy: 2.931 local terms energy: -96.954878 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -11.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -154.429365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.429365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.429365 (E_RNA) where: Base-Base interactions energy: -55.150 where: short stacking energy: -52.716 Base-Backbone interact. energy: -0.978 local terms energy: -98.301037 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -1.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -556.063602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.063602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.063602 (E_RNA) where: Base-Base interactions energy: -393.016 where: short stacking energy: -161.427 Base-Backbone interact. energy: -0.386 local terms energy: -162.661770 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -45.867 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: 344 Temperature: 0.950000 Total energy: -504.530184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.530184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.530184 (E_RNA) where: Base-Base interactions energy: -352.319 where: short stacking energy: -157.148 Base-Backbone interact. energy: -1.916 local terms energy: -150.295349 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -474.197268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.197268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.197268 (E_RNA) where: Base-Base interactions energy: -313.352 where: short stacking energy: -150.985 Base-Backbone interact. energy: -2.299 local terms energy: -158.546774 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -41.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -445.004542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.004542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.004542 (E_RNA) where: Base-Base interactions energy: -303.817 where: short stacking energy: -132.658 Base-Backbone interact. energy: -1.042 local terms energy: -140.145229 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -36.203 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: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -435.303651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.303651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.303651 (E_RNA) where: Base-Base interactions energy: -307.297 where: short stacking energy: -118.062 Base-Backbone interact. energy: -0.578 local terms energy: -127.428583 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -22.822 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: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -401.834502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.834502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.834502 (E_RNA) where: Base-Base interactions energy: -283.724 where: short stacking energy: -111.357 Base-Backbone interact. energy: 0.463 local terms energy: -118.573821 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -11.733 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: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -358.042824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.042824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.042824 (E_RNA) where: Base-Base interactions energy: -242.664 where: short stacking energy: -108.471 Base-Backbone interact. energy: -0.274 local terms energy: -115.104765 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -21.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -355.115104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.115104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.115104 (E_RNA) where: Base-Base interactions energy: -245.473 where: short stacking energy: -109.043 Base-Backbone interact. energy: -0.110 local terms energy: -109.531770 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -32.622 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: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -205.809242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.809242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.809242 (E_RNA) where: Base-Base interactions energy: -107.053 where: short stacking energy: -68.994 Base-Backbone interact. energy: 0.877 local terms energy: -99.633686 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -15.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -160.159222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.159222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.159222 (E_RNA) where: Base-Base interactions energy: -59.078 where: short stacking energy: -55.690 Base-Backbone interact. energy: -0.260 local terms energy: -100.822011 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -545.294762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.294762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.294762 (E_RNA) where: Base-Base interactions energy: -382.194 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.391 local terms energy: -162.709924 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -510.295461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.295461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.295461 (E_RNA) where: Base-Base interactions energy: -362.650 where: short stacking energy: -145.149 Base-Backbone interact. energy: -1.426 local terms energy: -146.219733 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -478.872300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.872300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.872300 (E_RNA) where: Base-Base interactions energy: -336.561 where: short stacking energy: -153.540 Base-Backbone interact. energy: -0.360 local terms energy: -141.951351 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -435.800666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.800666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.800666 (E_RNA) where: Base-Base interactions energy: -296.968 where: short stacking energy: -110.199 Base-Backbone interact. energy: -1.389 local terms energy: -137.443577 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -432.595477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.595477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.595477 (E_RNA) where: Base-Base interactions energy: -298.438 where: short stacking energy: -123.088 Base-Backbone interact. energy: -0.217 local terms energy: -133.941108 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -27.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -407.829567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.829567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.829567 (E_RNA) where: Base-Base interactions energy: -292.629 where: short stacking energy: -123.208 Base-Backbone interact. energy: -0.328 local terms energy: -114.872432 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -376.011628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.011628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.011628 (E_RNA) where: Base-Base interactions energy: -254.387 where: short stacking energy: -121.404 Base-Backbone interact. energy: 0.004 local terms energy: -121.628724 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -347.149906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.149906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.149906 (E_RNA) where: Base-Base interactions energy: -229.532 where: short stacking energy: -110.366 Base-Backbone interact. energy: -0.074 local terms energy: -117.543535 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -21.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -181.905909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.905909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.905909 (E_RNA) where: Base-Base interactions energy: -95.658 where: short stacking energy: -54.002 Base-Backbone interact. energy: -0.172 local terms energy: -86.075112 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -11.864 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: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -144.567892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.567892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.567892 (E_RNA) where: Base-Base interactions energy: -51.929 where: short stacking energy: -51.892 Base-Backbone interact. energy: 2.323 local terms energy: -94.961511 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -9.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -513.187330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.187330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.187330 (E_RNA) where: Base-Base interactions energy: -355.118 where: short stacking energy: -161.580 Base-Backbone interact. energy: -0.193 local terms energy: -157.876019 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -528.488990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.488990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.488990 (E_RNA) where: Base-Base interactions energy: -363.383 where: short stacking energy: -162.314 Base-Backbone interact. energy: 0.242 local terms energy: -165.347913 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -458.197857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.197857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.197857 (E_RNA) where: Base-Base interactions energy: -309.765 where: short stacking energy: -126.721 Base-Backbone interact. energy: -0.610 local terms energy: -147.823738 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -38.732 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: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -473.985323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.985323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.985323 (E_RNA) where: Base-Base interactions energy: -323.594 where: short stacking energy: -152.025 Base-Backbone interact. energy: 1.538 local terms energy: -151.929376 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -443.636760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.636760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.636760 (E_RNA) where: Base-Base interactions energy: -309.848 where: short stacking energy: -130.171 Base-Backbone interact. energy: -0.406 local terms energy: -133.382545 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -418.087188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.087188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.087188 (E_RNA) where: Base-Base interactions energy: -290.004 where: short stacking energy: -114.472 Base-Backbone interact. energy: -0.270 local terms energy: -127.813534 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -380.442425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.442425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.442425 (E_RNA) where: Base-Base interactions energy: -250.665 where: short stacking energy: -115.634 Base-Backbone interact. energy: -0.342 local terms energy: -129.435386 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -30.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -353.278891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.278891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.278891 (E_RNA) where: Base-Base interactions energy: -220.958 where: short stacking energy: -88.280 Base-Backbone interact. energy: -0.151 local terms energy: -132.169590 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -17.931 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: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -212.299126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.299126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.299126 (E_RNA) where: Base-Base interactions energy: -107.071 where: short stacking energy: -68.024 Base-Backbone interact. energy: -0.124 local terms energy: -105.104024 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -8.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -160.379018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.379018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.379018 (E_RNA) where: Base-Base interactions energy: -56.325 where: short stacking energy: -53.976 Base-Backbone interact. energy: -0.347 local terms energy: -103.706277 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -0.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -519.593927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.593927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.593927 (E_RNA) where: Base-Base interactions energy: -363.197 where: short stacking energy: -162.558 Base-Backbone interact. energy: -1.155 local terms energy: -155.242715 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -536.423624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.423624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.423624 (E_RNA) where: Base-Base interactions energy: -370.378 where: short stacking energy: -163.837 Base-Backbone interact. energy: -0.703 local terms energy: -165.342177 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -461.826004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.826004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.826004 (E_RNA) where: Base-Base interactions energy: -315.788 where: short stacking energy: -138.386 Base-Backbone interact. energy: 0.397 local terms energy: -146.435123 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -36.952 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: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -471.740594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.740594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.740594 (E_RNA) where: Base-Base interactions energy: -324.757 where: short stacking energy: -136.107 Base-Backbone interact. energy: -1.048 local terms energy: -145.934899 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -460.214016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.214016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.214016 (E_RNA) where: Base-Base interactions energy: -315.406 where: short stacking energy: -147.988 Base-Backbone interact. energy: -0.088 local terms energy: -144.720324 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -44.013 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: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -406.844741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.844741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.844741 (E_RNA) where: Base-Base interactions energy: -282.772 where: short stacking energy: -120.811 Base-Backbone interact. energy: 1.026 local terms energy: -125.099082 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -29.804 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: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -381.402514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.402514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.402514 (E_RNA) where: Base-Base interactions energy: -252.826 where: short stacking energy: -119.794 Base-Backbone interact. energy: -1.208 local terms energy: -127.369229 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -33.688 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: 8, replica: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -368.376606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.376606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.376606 (E_RNA) where: Base-Base interactions energy: -241.287 where: short stacking energy: -106.592 Base-Backbone interact. energy: -0.680 local terms energy: -126.409591 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -31.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -169.504484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.504484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.504484 (E_RNA) where: Base-Base interactions energy: -80.783 where: short stacking energy: -66.648 Base-Backbone interact. energy: 1.801 local terms energy: -90.522613 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -4.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -163.888189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.888189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.888189 (E_RNA) where: Base-Base interactions energy: -71.291 where: short stacking energy: -71.291 Base-Backbone interact. energy: 0.942 local terms energy: -93.538813 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -14.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -521.647514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.647514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.647514 (E_RNA) where: Base-Base interactions energy: -364.316 where: short stacking energy: -154.867 Base-Backbone interact. energy: 0.958 local terms energy: -158.290213 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -41.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -511.003384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.003384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.003384 (E_RNA) where: Base-Base interactions energy: -354.080 where: short stacking energy: -147.612 Base-Backbone interact. energy: -0.364 local terms energy: -156.558844 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -485.202696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.202696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.202696 (E_RNA) where: Base-Base interactions energy: -335.212 where: short stacking energy: -136.976 Base-Backbone interact. energy: -0.820 local terms energy: -149.171026 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -446.741615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.741615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.741615 (E_RNA) where: Base-Base interactions energy: -302.176 where: short stacking energy: -141.842 Base-Backbone interact. energy: -0.329 local terms energy: -144.236482 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -450.418278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.418278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.418278 (E_RNA) where: Base-Base interactions energy: -304.054 where: short stacking energy: -150.215 Base-Backbone interact. energy: -0.038 local terms energy: -146.326315 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -407.263787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.263787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.263787 (E_RNA) where: Base-Base interactions energy: -280.760 where: short stacking energy: -126.673 Base-Backbone interact. energy: 3.122 local terms energy: -129.625858 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -29.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -375.120942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.120942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.120942 (E_RNA) where: Base-Base interactions energy: -250.089 where: short stacking energy: -114.053 Base-Backbone interact. energy: -0.223 local terms energy: -124.809866 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -378.413922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.413922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.413922 (E_RNA) where: Base-Base interactions energy: -249.350 where: short stacking energy: -117.942 Base-Backbone interact. energy: -0.543 local terms energy: -128.521437 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -31.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -154.334541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.334541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.334541 (E_RNA) where: Base-Base interactions energy: -56.627 where: short stacking energy: -56.627 Base-Backbone interact. energy: -0.167 local terms energy: -97.541427 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -7.089 tors. eta vs tors. theta energy: -9.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -151.981695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.981695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.981695 (E_RNA) where: Base-Base interactions energy: -63.043 where: short stacking energy: -39.860 Base-Backbone interact. energy: -1.639 local terms energy: -87.300022 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: 2.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -546.989581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.989581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.989581 (E_RNA) where: Base-Base interactions energy: -389.658 where: short stacking energy: -153.930 Base-Backbone interact. energy: -1.389 local terms energy: -155.943070 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -500.811576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.811576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.811576 (E_RNA) where: Base-Base interactions energy: -340.416 where: short stacking energy: -148.451 Base-Backbone interact. energy: -0.054 local terms energy: -160.341837 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -490.997993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.997993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.997993 (E_RNA) where: Base-Base interactions energy: -343.567 where: short stacking energy: -149.383 Base-Backbone interact. energy: -0.445 local terms energy: -146.985956 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -41.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -456.668363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.668363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.668363 (E_RNA) where: Base-Base interactions energy: -304.444 where: short stacking energy: -146.139 Base-Backbone interact. energy: 0.276 local terms energy: -152.500864 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -39.991 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: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -394.376848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.376848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.376848 (E_RNA) where: Base-Base interactions energy: -260.098 where: short stacking energy: -125.262 Base-Backbone interact. energy: 2.559 local terms energy: -136.838244 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -409.518990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.518990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.518990 (E_RNA) where: Base-Base interactions energy: -282.980 where: short stacking energy: -110.881 Base-Backbone interact. energy: 0.346 local terms energy: -126.884774 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -391.808648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.808648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.808648 (E_RNA) where: Base-Base interactions energy: -257.949 where: short stacking energy: -102.605 Base-Backbone interact. energy: -0.123 local terms energy: -133.735984 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -27.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -370.789460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.789460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.789460 (E_RNA) where: Base-Base interactions energy: -252.440 where: short stacking energy: -112.089 Base-Backbone interact. energy: -0.480 local terms energy: -117.869611 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -25.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -153.399764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.399764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.399764 (E_RNA) where: Base-Base interactions energy: -66.909 where: short stacking energy: -40.269 Base-Backbone interact. energy: 5.589 local terms energy: -92.079900 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -3.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -146.989636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.989636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.989636 (E_RNA) where: Base-Base interactions energy: -63.816 where: short stacking energy: -53.714 Base-Backbone interact. energy: 0.804 local terms energy: -83.978293 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: 0.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -543.996455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.996455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.996455 (E_RNA) where: Base-Base interactions energy: -383.122 where: short stacking energy: -156.304 Base-Backbone interact. energy: -0.687 local terms energy: -160.187996 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -509.114208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.114208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.114208 (E_RNA) where: Base-Base interactions energy: -357.575 where: short stacking energy: -152.131 Base-Backbone interact. energy: -0.277 local terms energy: -151.262320 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -494.168501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.168501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.168501 (E_RNA) where: Base-Base interactions energy: -335.337 where: short stacking energy: -143.399 Base-Backbone interact. energy: -1.209 local terms energy: -157.623388 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -461.376197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.376197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.376197 (E_RNA) where: Base-Base interactions energy: -315.547 where: short stacking energy: -150.009 Base-Backbone interact. energy: -1.055 local terms energy: -144.774840 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -421.325121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.325121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.325121 (E_RNA) where: Base-Base interactions energy: -292.323 where: short stacking energy: -139.122 Base-Backbone interact. energy: 1.606 local terms energy: -130.608471 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -411.620649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.620649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.620649 (E_RNA) where: Base-Base interactions energy: -289.303 where: short stacking energy: -116.795 Base-Backbone interact. energy: -0.056 local terms energy: -122.261728 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -28.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -378.473260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.473260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.473260 (E_RNA) where: Base-Base interactions energy: -265.790 where: short stacking energy: -111.407 Base-Backbone interact. energy: -0.261 local terms energy: -112.422881 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -25.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -405.647799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.647799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.647799 (E_RNA) where: Base-Base interactions energy: -296.885 where: short stacking energy: -128.701 Base-Backbone interact. energy: 0.225 local terms energy: -108.987767 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -152.422971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.422971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.422971 (E_RNA) where: Base-Base interactions energy: -57.095 where: short stacking energy: -53.173 Base-Backbone interact. energy: 1.083 local terms energy: -96.410093 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: 1.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -167.543426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.543426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.543426 (E_RNA) where: Base-Base interactions energy: -99.174 where: short stacking energy: -56.941 Base-Backbone interact. energy: 2.861 local terms energy: -71.230060 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -2.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -554.653808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.653808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.653808 (E_RNA) where: Base-Base interactions energy: -391.659 where: short stacking energy: -161.738 Base-Backbone interact. energy: -0.499 local terms energy: -162.495632 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -512.141160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.141160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.141160 (E_RNA) where: Base-Base interactions energy: -359.601 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.854 local terms energy: -151.685312 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -493.075792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.075792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.075792 (E_RNA) where: Base-Base interactions energy: -333.070 where: short stacking energy: -146.751 Base-Backbone interact. energy: -0.611 local terms energy: -159.394507 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -470.327781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.327781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.327781 (E_RNA) where: Base-Base interactions energy: -315.952 where: short stacking energy: -143.190 Base-Backbone interact. energy: -0.023 local terms energy: -154.352759 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -43.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -427.546960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.546960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.546960 (E_RNA) where: Base-Base interactions energy: -291.052 where: short stacking energy: -127.204 Base-Backbone interact. energy: -0.036 local terms energy: -136.458325 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -410.609554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.609554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.609554 (E_RNA) where: Base-Base interactions energy: -297.535 where: short stacking energy: -115.900 Base-Backbone interact. energy: 2.369 local terms energy: -115.443107 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -24.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -383.811015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.811015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.811015 (E_RNA) where: Base-Base interactions energy: -262.530 where: short stacking energy: -111.734 Base-Backbone interact. energy: -0.161 local terms energy: -121.120791 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -24.795 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: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -371.323810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.323810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.323810 (E_RNA) where: Base-Base interactions energy: -246.715 where: short stacking energy: -109.581 Base-Backbone interact. energy: -0.233 local terms energy: -124.375393 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -155.232702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.232702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.232702 (E_RNA) where: Base-Base interactions energy: -64.903 where: short stacking energy: -54.756 Base-Backbone interact. energy: -0.664 local terms energy: -89.665293 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -7.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -163.736189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.736189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.736189 (E_RNA) where: Base-Base interactions energy: -82.820 where: short stacking energy: -58.506 Base-Backbone interact. energy: -0.342 local terms energy: -80.573561 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -12.165 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: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -555.229851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.229851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.229851 (E_RNA) where: Base-Base interactions energy: -389.699 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.733 local terms energy: -164.797865 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -513.010456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.010456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.010456 (E_RNA) where: Base-Base interactions energy: -362.013 where: short stacking energy: -155.986 Base-Backbone interact. energy: -0.774 local terms energy: -150.223734 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -44.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -489.668524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.668524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.668524 (E_RNA) where: Base-Base interactions energy: -333.081 where: short stacking energy: -139.503 Base-Backbone interact. energy: -0.623 local terms energy: -155.964551 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -498.256153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.256153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.256153 (E_RNA) where: Base-Base interactions energy: -346.150 where: short stacking energy: -165.774 Base-Backbone interact. energy: -0.219 local terms energy: -151.887217 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -475.572538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.572538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.572538 (E_RNA) where: Base-Base interactions energy: -332.422 where: short stacking energy: -144.320 Base-Backbone interact. energy: 0.492 local terms energy: -143.641970 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -386.035454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.035454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.035454 (E_RNA) where: Base-Base interactions energy: -250.792 where: short stacking energy: -105.804 Base-Backbone interact. energy: -1.255 local terms energy: -133.987854 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -23.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -372.718497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.718497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.718497 (E_RNA) where: Base-Base interactions energy: -239.093 where: short stacking energy: -105.735 Base-Backbone interact. energy: -0.594 local terms energy: -133.032114 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -21.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -340.608780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.608780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.608780 (E_RNA) where: Base-Base interactions energy: -232.094 where: short stacking energy: -112.222 Base-Backbone interact. energy: -0.777 local terms energy: -107.737796 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -159.146902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.146902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.146902 (E_RNA) where: Base-Base interactions energy: -64.505 where: short stacking energy: -46.205 Base-Backbone interact. energy: -0.067 local terms energy: -94.575114 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -1.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -142.084372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.084372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.084372 (E_RNA) where: Base-Base interactions energy: -57.425 where: short stacking energy: -51.156 Base-Backbone interact. energy: -0.434 local terms energy: -84.224995 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -2.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -531.375790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.375790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.375790 (E_RNA) where: Base-Base interactions energy: -360.325 where: short stacking energy: -158.534 Base-Backbone interact. energy: -1.095 local terms energy: -169.956287 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -515.415121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.415121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.415121 (E_RNA) where: Base-Base interactions energy: -353.301 where: short stacking energy: -155.279 Base-Backbone interact. energy: -0.824 local terms energy: -161.290007 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -486.099001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.099001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.099001 (E_RNA) where: Base-Base interactions energy: -332.971 where: short stacking energy: -145.948 Base-Backbone interact. energy: -0.383 local terms energy: -152.745235 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -41.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -484.210643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.210643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.210643 (E_RNA) where: Base-Base interactions energy: -327.606 where: short stacking energy: -150.398 Base-Backbone interact. energy: 0.353 local terms energy: -156.957428 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -473.810619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.810619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.810619 (E_RNA) where: Base-Base interactions energy: -312.373 where: short stacking energy: -142.423 Base-Backbone interact. energy: -0.002 local terms energy: -161.436446 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -415.168820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.168820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.168820 (E_RNA) where: Base-Base interactions energy: -280.867 where: short stacking energy: -125.464 Base-Backbone interact. energy: -0.735 local terms energy: -133.566278 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -29.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -371.362554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.362554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.362554 (E_RNA) where: Base-Base interactions energy: -244.451 where: short stacking energy: -100.601 Base-Backbone interact. energy: -0.377 local terms energy: -126.534666 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -20.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -317.596402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.596402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.596402 (E_RNA) where: Base-Base interactions energy: -199.003 where: short stacking energy: -92.647 Base-Backbone interact. energy: 1.648 local terms energy: -120.242073 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -19.341 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: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -150.781567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.781567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.781567 (E_RNA) where: Base-Base interactions energy: -64.143 where: short stacking energy: -64.143 Base-Backbone interact. energy: -0.313 local terms energy: -86.325302 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -7.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -146.702800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.702800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.702800 (E_RNA) where: Base-Base interactions energy: -60.729 where: short stacking energy: -59.817 Base-Backbone interact. energy: -0.124 local terms energy: -85.849841 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -2.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -558.801263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.801263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.801263 (E_RNA) where: Base-Base interactions energy: -389.706 where: short stacking energy: -172.539 Base-Backbone interact. energy: -0.012 local terms energy: -169.083545 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -499.320281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.320281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.320281 (E_RNA) where: Base-Base interactions energy: -352.261 where: short stacking energy: -145.228 Base-Backbone interact. energy: -0.696 local terms energy: -146.363296 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -498.994706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.994706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.994706 (E_RNA) where: Base-Base interactions energy: -347.554 where: short stacking energy: -155.394 Base-Backbone interact. energy: -0.300 local terms energy: -151.140467 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -483.847735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.847735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.847735 (E_RNA) where: Base-Base interactions energy: -329.273 where: short stacking energy: -166.093 Base-Backbone interact. energy: 0.027 local terms energy: -154.601599 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -473.732025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.732025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.732025 (E_RNA) where: Base-Base interactions energy: -322.105 where: short stacking energy: -158.665 Base-Backbone interact. energy: -0.734 local terms energy: -150.893281 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -414.176983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.176983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.176983 (E_RNA) where: Base-Base interactions energy: -288.698 where: short stacking energy: -105.968 Base-Backbone interact. energy: -1.300 local terms energy: -124.179138 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -28.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -385.876384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.876384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.876384 (E_RNA) where: Base-Base interactions energy: -271.359 where: short stacking energy: -104.752 Base-Backbone interact. energy: -0.287 local terms energy: -114.230172 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -17.348 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: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -289.956353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.956353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.956353 (E_RNA) where: Base-Base interactions energy: -176.590 where: short stacking energy: -89.496 Base-Backbone interact. energy: -0.557 local terms energy: -112.808877 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -20.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -157.976367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.976367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.976367 (E_RNA) where: Base-Base interactions energy: -52.672 where: short stacking energy: -48.421 Base-Backbone interact. energy: -0.488 local terms energy: -104.816601 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -17.249 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: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -143.249872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.249872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.249872 (E_RNA) where: Base-Base interactions energy: -68.286 where: short stacking energy: -52.917 Base-Backbone interact. energy: -0.372 local terms energy: -74.592007 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: 2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -545.918170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.918170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.918170 (E_RNA) where: Base-Base interactions energy: -382.097 where: short stacking energy: -171.431 Base-Backbone interact. energy: -0.193 local terms energy: -163.627633 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -493.997515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.997515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.997515 (E_RNA) where: Base-Base interactions energy: -342.689 where: short stacking energy: -150.743 Base-Backbone interact. energy: 0.094 local terms energy: -151.402018 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -39.254 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: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -501.096530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.096530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.096530 (E_RNA) where: Base-Base interactions energy: -344.239 where: short stacking energy: -136.509 Base-Backbone interact. energy: -0.592 local terms energy: -156.265982 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -468.043173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.043173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.043173 (E_RNA) where: Base-Base interactions energy: -322.113 where: short stacking energy: -133.253 Base-Backbone interact. energy: -0.056 local terms energy: -145.874089 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -483.176727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.176727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.176727 (E_RNA) where: Base-Base interactions energy: -327.160 where: short stacking energy: -161.436 Base-Backbone interact. energy: -0.968 local terms energy: -155.047762 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -421.308057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.308057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.308057 (E_RNA) where: Base-Base interactions energy: -289.883 where: short stacking energy: -124.532 Base-Backbone interact. energy: -0.171 local terms energy: -131.253974 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -30.028 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: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -402.498122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.498122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.498122 (E_RNA) where: Base-Base interactions energy: -263.154 where: short stacking energy: -107.704 Base-Backbone interact. energy: -0.664 local terms energy: -138.679609 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -29.804 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: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -303.037691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.037691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.037691 (E_RNA) where: Base-Base interactions energy: -193.143 where: short stacking energy: -102.212 Base-Backbone interact. energy: -0.235 local terms energy: -109.659737 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -13.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -164.199636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.199636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.199636 (E_RNA) where: Base-Base interactions energy: -64.220 where: short stacking energy: -47.609 Base-Backbone interact. energy: -0.862 local terms energy: -99.117622 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: 1.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -149.811310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.811310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.811310 (E_RNA) where: Base-Base interactions energy: -65.190 where: short stacking energy: -54.375 Base-Backbone interact. energy: 0.406 local terms energy: -85.027922 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: 3.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -546.389686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.389686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.389686 (E_RNA) where: Base-Base interactions energy: -382.583 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.295 local terms energy: -163.511874 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -499.541129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.541129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.541129 (E_RNA) where: Base-Base interactions energy: -341.430 where: short stacking energy: -148.932 Base-Backbone interact. energy: -0.937 local terms energy: -157.173430 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -44.446 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: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -500.470881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.470881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.470881 (E_RNA) where: Base-Base interactions energy: -359.711 where: short stacking energy: -147.668 Base-Backbone interact. energy: -1.449 local terms energy: -139.311184 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -469.933702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.933702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.933702 (E_RNA) where: Base-Base interactions energy: -316.946 where: short stacking energy: -141.807 Base-Backbone interact. energy: -0.702 local terms energy: -152.285840 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -39.362 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: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -450.595003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.595003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.595003 (E_RNA) where: Base-Base interactions energy: -310.774 where: short stacking energy: -147.594 Base-Backbone interact. energy: 0.908 local terms energy: -140.729794 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -413.968986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.968986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.968986 (E_RNA) where: Base-Base interactions energy: -293.392 where: short stacking energy: -117.132 Base-Backbone interact. energy: -0.280 local terms energy: -120.296713 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -27.397 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: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -407.017562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.017562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.017562 (E_RNA) where: Base-Base interactions energy: -275.502 where: short stacking energy: -120.972 Base-Backbone interact. energy: -2.209 local terms energy: -129.306321 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -24.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -323.670096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.670096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.670096 (E_RNA) where: Base-Base interactions energy: -215.429 where: short stacking energy: -92.821 Base-Backbone interact. energy: -0.421 local terms energy: -107.820075 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -26.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -149.025894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.025894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.025894 (E_RNA) where: Base-Base interactions energy: -61.557 where: short stacking energy: -46.912 Base-Backbone interact. energy: -0.282 local terms energy: -87.187200 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: 0.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -137.086877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.086877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.086877 (E_RNA) where: Base-Base interactions energy: -48.969 where: short stacking energy: -41.724 Base-Backbone interact. energy: 4.548 local terms energy: -92.665558 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: 1.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -548.908027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.908027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.908027 (E_RNA) where: Base-Base interactions energy: -381.788 where: short stacking energy: -163.323 Base-Backbone interact. energy: -0.546 local terms energy: -166.573617 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -502.833445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.833445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.833445 (E_RNA) where: Base-Base interactions energy: -347.985 where: short stacking energy: -144.322 Base-Backbone interact. energy: 1.135 local terms energy: -155.983515 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -488.092713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.092713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.092713 (E_RNA) where: Base-Base interactions energy: -335.801 where: short stacking energy: -149.875 Base-Backbone interact. energy: -0.962 local terms energy: -151.329564 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -477.109805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.109805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.109805 (E_RNA) where: Base-Base interactions energy: -331.435 where: short stacking energy: -150.137 Base-Backbone interact. energy: -0.533 local terms energy: -145.142287 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -37.362 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: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -463.031764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.031764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.031764 (E_RNA) where: Base-Base interactions energy: -305.871 where: short stacking energy: -133.545 Base-Backbone interact. energy: -0.185 local terms energy: -156.975488 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -431.816072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.816072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.816072 (E_RNA) where: Base-Base interactions energy: -291.809 where: short stacking energy: -121.558 Base-Backbone interact. energy: -0.398 local terms energy: -139.609511 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -31.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -377.430656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.430656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.430656 (E_RNA) where: Base-Base interactions energy: -261.705 where: short stacking energy: -109.192 Base-Backbone interact. energy: -0.498 local terms energy: -115.227373 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -20.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -349.448092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.448092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.448092 (E_RNA) where: Base-Base interactions energy: -218.293 where: short stacking energy: -106.045 Base-Backbone interact. energy: 0.145 local terms energy: -131.300421 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -26.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -167.594630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.594630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.594630 (E_RNA) where: Base-Base interactions energy: -76.842 where: short stacking energy: -70.575 Base-Backbone interact. energy: 0.172 local terms energy: -90.924265 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -8.424 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: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -133.559582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.559582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.559582 (E_RNA) where: Base-Base interactions energy: -45.002 where: short stacking energy: -44.725 Base-Backbone interact. energy: -0.575 local terms energy: -87.982273 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -6.204 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: 358 Temperature: 0.900000 Total energy: -543.083341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.083341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.083341 (E_RNA) where: Base-Base interactions energy: -369.505 where: short stacking energy: -156.700 Base-Backbone interact. energy: -0.169 local terms energy: -173.409497 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -502.689851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.689851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.689851 (E_RNA) where: Base-Base interactions energy: -339.650 where: short stacking energy: -149.037 Base-Backbone interact. energy: -1.441 local terms energy: -161.598979 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -38.825 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: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -490.037479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.037479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.037479 (E_RNA) where: Base-Base interactions energy: -339.179 where: short stacking energy: -146.184 Base-Backbone interact. energy: -0.397 local terms energy: -150.461240 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -479.843944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.843944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.843944 (E_RNA) where: Base-Base interactions energy: -330.257 where: short stacking energy: -139.476 Base-Backbone interact. energy: -0.670 local terms energy: -148.916898 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -21.113 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: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -448.583037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.583037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.583037 (E_RNA) where: Base-Base interactions energy: -307.313 where: short stacking energy: -139.972 Base-Backbone interact. energy: -1.046 local terms energy: -140.223389 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -470.331579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.331579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.331579 (E_RNA) where: Base-Base interactions energy: -312.008 where: short stacking energy: -152.120 Base-Backbone interact. energy: 0.046 local terms energy: -158.370200 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -41.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -396.449422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.449422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.449422 (E_RNA) where: Base-Base interactions energy: -255.363 where: short stacking energy: -126.517 Base-Backbone interact. energy: 0.173 local terms energy: -141.260236 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -30.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -353.523148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.523148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.523148 (E_RNA) where: Base-Base interactions energy: -240.901 where: short stacking energy: -100.763 Base-Backbone interact. energy: -0.973 local terms energy: -111.648875 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -22.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -155.637652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.637652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.637652 (E_RNA) where: Base-Base interactions energy: -59.144 where: short stacking energy: -51.913 Base-Backbone interact. energy: -0.298 local terms energy: -96.195115 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -2.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -148.417280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.417280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.417280 (E_RNA) where: Base-Base interactions energy: -68.456 where: short stacking energy: -44.178 Base-Backbone interact. energy: -1.437 local terms energy: -78.524270 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -1.376 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: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -536.823729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.823729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.823729 (E_RNA) where: Base-Base interactions energy: -369.984 where: short stacking energy: -162.157 Base-Backbone interact. energy: 1.130 local terms energy: -167.970403 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -47.108 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: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -501.693916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.693916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.693916 (E_RNA) where: Base-Base interactions energy: -343.839 where: short stacking energy: -148.248 Base-Backbone interact. energy: 0.166 local terms energy: -158.021012 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -494.845181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.845181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.845181 (E_RNA) where: Base-Base interactions energy: -342.551 where: short stacking energy: -159.596 Base-Backbone interact. energy: -0.006 local terms energy: -152.288866 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -476.613976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.613976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.613976 (E_RNA) where: Base-Base interactions energy: -318.573 where: short stacking energy: -145.471 Base-Backbone interact. energy: -0.628 local terms energy: -157.413014 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -443.743928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.743928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.743928 (E_RNA) where: Base-Base interactions energy: -312.259 where: short stacking energy: -134.201 Base-Backbone interact. energy: -0.171 local terms energy: -131.313653 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -31.404 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: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -392.763976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.763976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.763976 (E_RNA) where: Base-Base interactions energy: -254.107 where: short stacking energy: -116.819 Base-Backbone interact. energy: -0.431 local terms energy: -138.225841 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -391.125182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.125182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.125182 (E_RNA) where: Base-Base interactions energy: -261.589 where: short stacking energy: -121.971 Base-Backbone interact. energy: -0.278 local terms energy: -129.259133 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -35.263 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: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -381.957400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.957400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.957400 (E_RNA) where: Base-Base interactions energy: -266.625 where: short stacking energy: -111.235 Base-Backbone interact. energy: 3.764 local terms energy: -119.096149 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -29.786 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: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -159.277651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.277651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.277651 (E_RNA) where: Base-Base interactions energy: -58.286 where: short stacking energy: -55.265 Base-Backbone interact. energy: -0.412 local terms energy: -100.579901 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -4.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -153.046777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.046777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.046777 (E_RNA) where: Base-Base interactions energy: -63.461 where: short stacking energy: -60.821 Base-Backbone interact. energy: -0.264 local terms energy: -89.321912 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -4.929 tors. eta vs tors. theta energy: -9.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -530.064308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.064308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.064308 (E_RNA) where: Base-Base interactions energy: -368.592 where: short stacking energy: -156.215 Base-Backbone interact. energy: -0.397 local terms energy: -161.075327 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -486.833402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.833402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.833402 (E_RNA) where: Base-Base interactions energy: -344.745 where: short stacking energy: -155.623 Base-Backbone interact. energy: -0.091 local terms energy: -141.996918 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -501.107111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.107111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.107111 (E_RNA) where: Base-Base interactions energy: -353.570 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.878 local terms energy: -146.658664 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -472.436379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.436379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.436379 (E_RNA) where: Base-Base interactions energy: -320.388 where: short stacking energy: -149.405 Base-Backbone interact. energy: -0.194 local terms energy: -151.854664 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -40.645 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: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -432.371464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.371464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.371464 (E_RNA) where: Base-Base interactions energy: -298.282 where: short stacking energy: -125.865 Base-Backbone interact. energy: 1.351 local terms energy: -135.440462 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -373.086889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.086889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.086889 (E_RNA) where: Base-Base interactions energy: -247.990 where: short stacking energy: -122.151 Base-Backbone interact. energy: -0.123 local terms energy: -124.973517 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -373.710863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.710863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.710863 (E_RNA) where: Base-Base interactions energy: -251.587 where: short stacking energy: -113.013 Base-Backbone interact. energy: -0.094 local terms energy: -122.030092 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -27.151 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: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -349.676138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.676138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.676138 (E_RNA) where: Base-Base interactions energy: -240.545 where: short stacking energy: -102.365 Base-Backbone interact. energy: 4.971 local terms energy: -114.102188 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -21.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -150.764335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.764335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.764335 (E_RNA) where: Base-Base interactions energy: -55.447 where: short stacking energy: -51.902 Base-Backbone interact. energy: -0.370 local terms energy: -94.947057 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -6.527 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: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -173.522735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.522735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.522735 (E_RNA) where: Base-Base interactions energy: -61.860 where: short stacking energy: -59.882 Base-Backbone interact. energy: 3.289 local terms energy: -114.951343 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -17.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -543.500605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.500605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.500605 (E_RNA) where: Base-Base interactions energy: -385.430 where: short stacking energy: -157.110 Base-Backbone interact. energy: -0.553 local terms energy: -157.517089 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -509.667610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.667610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.667610 (E_RNA) where: Base-Base interactions energy: -352.871 where: short stacking energy: -145.159 Base-Backbone interact. energy: -1.266 local terms energy: -155.530502 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -486.914155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.914155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.914155 (E_RNA) where: Base-Base interactions energy: -338.276 where: short stacking energy: -144.762 Base-Backbone interact. energy: -0.871 local terms energy: -147.767377 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -451.797770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.797770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.797770 (E_RNA) where: Base-Base interactions energy: -314.555 where: short stacking energy: -125.664 Base-Backbone interact. energy: -0.338 local terms energy: -136.905224 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -32.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -469.066077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.066077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.066077 (E_RNA) where: Base-Base interactions energy: -327.493 where: short stacking energy: -144.795 Base-Backbone interact. energy: 1.042 local terms energy: -142.615018 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -388.763916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.763916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.763916 (E_RNA) where: Base-Base interactions energy: -258.482 where: short stacking energy: -121.983 Base-Backbone interact. energy: -0.261 local terms energy: -130.020069 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -29.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -374.966182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.966182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.966182 (E_RNA) where: Base-Base interactions energy: -255.150 where: short stacking energy: -107.571 Base-Backbone interact. energy: 0.219 local terms energy: -120.034952 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -24.719 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: 361 Temperature: 1.250000 Total energy: -348.702064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.702064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.702064 (E_RNA) where: Base-Base interactions energy: -226.237 where: short stacking energy: -102.603 Base-Backbone interact. energy: 0.290 local terms energy: -122.755061 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -18.595 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: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -158.941082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.941082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.941082 (E_RNA) where: Base-Base interactions energy: -66.421 where: short stacking energy: -50.881 Base-Backbone interact. energy: -0.270 local terms energy: -92.249444 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -1.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -155.937767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.937767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.937767 (E_RNA) where: Base-Base interactions energy: -73.985 where: short stacking energy: -48.186 Base-Backbone interact. energy: -0.351 local terms energy: -81.601644 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -3.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -520.847581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.847581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.847581 (E_RNA) where: Base-Base interactions energy: -360.575 where: short stacking energy: -159.532 Base-Backbone interact. energy: -0.779 local terms energy: -159.493828 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -45.027 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: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -542.301866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.301866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.301866 (E_RNA) where: Base-Base interactions energy: -372.350 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.200 local terms energy: -169.752250 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -482.760264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.760264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.760264 (E_RNA) where: Base-Base interactions energy: -335.683 where: short stacking energy: -140.748 Base-Backbone interact. energy: -1.686 local terms energy: -145.391054 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -37.437 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: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -458.415957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.415957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.415957 (E_RNA) where: Base-Base interactions energy: -309.401 where: short stacking energy: -132.031 Base-Backbone interact. energy: 0.865 local terms energy: -149.879966 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -473.171765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.171765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.171765 (E_RNA) where: Base-Base interactions energy: -329.246 where: short stacking energy: -147.894 Base-Backbone interact. energy: -0.564 local terms energy: -143.361745 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -405.354671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.354671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.354671 (E_RNA) where: Base-Base interactions energy: -265.060 where: short stacking energy: -132.540 Base-Backbone interact. energy: -0.129 local terms energy: -140.165536 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -396.989302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.989302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.989302 (E_RNA) where: Base-Base interactions energy: -270.723 where: short stacking energy: -120.183 Base-Backbone interact. energy: 0.026 local terms energy: -126.291912 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -33.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -318.467034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.467034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.467034 (E_RNA) where: Base-Base interactions energy: -201.265 where: short stacking energy: -103.149 Base-Backbone interact. energy: -1.002 local terms energy: -116.200146 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -16.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -165.563775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.563775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.563775 (E_RNA) where: Base-Base interactions energy: -71.248 where: short stacking energy: -52.013 Base-Backbone interact. energy: -0.122 local terms energy: -94.194078 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -4.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -140.195547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.195547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.195547 (E_RNA) where: Base-Base interactions energy: -55.111 where: short stacking energy: -47.018 Base-Backbone interact. energy: 0.555 local terms energy: -85.639787 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: 1.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -504.423837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.423837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.423837 (E_RNA) where: Base-Base interactions energy: -359.460 where: short stacking energy: -146.958 Base-Backbone interact. energy: 0.878 local terms energy: -145.841554 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -36.569 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: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -539.445069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.445069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.445069 (E_RNA) where: Base-Base interactions energy: -383.457 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.745 local terms energy: -155.242917 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -47.778 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: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -483.326592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.326592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.326592 (E_RNA) where: Base-Base interactions energy: -327.343 where: short stacking energy: -140.319 Base-Backbone interact. energy: -0.503 local terms energy: -155.480775 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -477.166063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.166063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.166063 (E_RNA) where: Base-Base interactions energy: -328.675 where: short stacking energy: -153.405 Base-Backbone interact. energy: -0.720 local terms energy: -147.771259 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -42.131 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: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -431.764213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.764213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.764213 (E_RNA) where: Base-Base interactions energy: -294.561 where: short stacking energy: -124.385 Base-Backbone interact. energy: 1.285 local terms energy: -138.488711 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -400.644654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.644654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.644654 (E_RNA) where: Base-Base interactions energy: -259.673 where: short stacking energy: -122.560 Base-Backbone interact. energy: -0.062 local terms energy: -140.909223 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -37.376 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: 363 Temperature: 1.200000 Total energy: -384.482245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.482245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.482245 (E_RNA) where: Base-Base interactions energy: -264.381 where: short stacking energy: -114.267 Base-Backbone interact. energy: -1.234 local terms energy: -118.866608 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -32.541 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: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -342.809115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.809115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.809115 (E_RNA) where: Base-Base interactions energy: -230.203 where: short stacking energy: -108.698 Base-Backbone interact. energy: -0.411 local terms energy: -112.194881 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -24.938 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: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -159.250001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.250001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.250001 (E_RNA) where: Base-Base interactions energy: -60.447 where: short stacking energy: -57.980 Base-Backbone interact. energy: -0.334 local terms energy: -98.469594 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -8.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -160.073461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.073461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.073461 (E_RNA) where: Base-Base interactions energy: -66.097 where: short stacking energy: -47.630 Base-Backbone interact. energy: -1.013 local terms energy: -92.963558 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: 1.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -549.006289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.006289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.006289 (E_RNA) where: Base-Base interactions energy: -381.666 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.189 local terms energy: -167.151255 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -506.359323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.359323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.359323 (E_RNA) where: Base-Base interactions energy: -348.429 where: short stacking energy: -155.127 Base-Backbone interact. energy: 0.291 local terms energy: -158.220967 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -44.066 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: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -478.116375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.116375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.116375 (E_RNA) where: Base-Base interactions energy: -331.787 where: short stacking energy: -152.556 Base-Backbone interact. energy: -0.160 local terms energy: -146.169543 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -487.415960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.415960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.415960 (E_RNA) where: Base-Base interactions energy: -343.286 where: short stacking energy: -139.539 Base-Backbone interact. energy: 0.439 local terms energy: -144.569299 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -456.946996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.946996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.946996 (E_RNA) where: Base-Base interactions energy: -322.253 where: short stacking energy: -141.215 Base-Backbone interact. energy: -0.112 local terms energy: -134.581509 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -402.370408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.370408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.370408 (E_RNA) where: Base-Base interactions energy: -264.327 where: short stacking energy: -115.782 Base-Backbone interact. energy: -0.038 local terms energy: -138.005006 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -36.201 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: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -407.679178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.679178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.679178 (E_RNA) where: Base-Base interactions energy: -277.474 where: short stacking energy: -119.489 Base-Backbone interact. energy: -1.976 local terms energy: -128.229020 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -30.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -339.051115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.051115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.051115 (E_RNA) where: Base-Base interactions energy: -216.736 where: short stacking energy: -106.069 Base-Backbone interact. energy: 0.390 local terms energy: -122.704519 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -25.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -151.738982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.738982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.738982 (E_RNA) where: Base-Base interactions energy: -60.299 where: short stacking energy: -46.676 Base-Backbone interact. energy: 1.150 local terms energy: -92.589941 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -5.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -147.805814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.805814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.805814 (E_RNA) where: Base-Base interactions energy: -55.148 where: short stacking energy: -55.148 Base-Backbone interact. energy: -0.060 local terms energy: -92.597967 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -9.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -541.491787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.491787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.491787 (E_RNA) where: Base-Base interactions energy: -381.369 where: short stacking energy: -164.156 Base-Backbone interact. energy: -0.136 local terms energy: -159.986920 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -504.758399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.758399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.758399 (E_RNA) where: Base-Base interactions energy: -353.690 where: short stacking energy: -152.810 Base-Backbone interact. energy: -0.138 local terms energy: -150.930195 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -489.301324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.301324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.301324 (E_RNA) where: Base-Base interactions energy: -336.757 where: short stacking energy: -150.189 Base-Backbone interact. energy: -0.477 local terms energy: -152.067094 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -44.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -466.303272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.303272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.303272 (E_RNA) where: Base-Base interactions energy: -312.552 where: short stacking energy: -139.810 Base-Backbone interact. energy: -0.227 local terms energy: -153.524420 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -456.884989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.884989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.884989 (E_RNA) where: Base-Base interactions energy: -314.762 where: short stacking energy: -137.450 Base-Backbone interact. energy: -0.050 local terms energy: -142.072559 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -37.663 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: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -394.930874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.930874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.930874 (E_RNA) where: Base-Base interactions energy: -257.549 where: short stacking energy: -116.815 Base-Backbone interact. energy: -0.536 local terms energy: -136.846125 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -30.799 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: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -418.808481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.808481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.808481 (E_RNA) where: Base-Base interactions energy: -280.095 where: short stacking energy: -135.861 Base-Backbone interact. energy: -0.360 local terms energy: -138.353282 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -342.475656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.475656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.475656 (E_RNA) where: Base-Base interactions energy: -224.981 where: short stacking energy: -111.975 Base-Backbone interact. energy: -0.311 local terms energy: -117.183825 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -30.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -153.866623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.866623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.866623 (E_RNA) where: Base-Base interactions energy: -59.147 where: short stacking energy: -39.545 Base-Backbone interact. energy: -0.194 local terms energy: -94.526473 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -2.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -150.592523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.592523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.592523 (E_RNA) where: Base-Base interactions energy: -71.631 where: short stacking energy: -50.727 Base-Backbone interact. energy: -0.577 local terms energy: -78.384015 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: 0.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -545.340465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.340465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.340465 (E_RNA) where: Base-Base interactions energy: -382.819 where: short stacking energy: -160.501 Base-Backbone interact. energy: -0.099 local terms energy: -162.422277 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -519.670309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.670309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.670309 (E_RNA) where: Base-Base interactions energy: -362.014 where: short stacking energy: -153.321 Base-Backbone interact. energy: 0.322 local terms energy: -157.978307 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -23.885 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: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -512.739842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.739842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.739842 (E_RNA) where: Base-Base interactions energy: -348.444 where: short stacking energy: -167.091 Base-Backbone interact. energy: -0.896 local terms energy: -163.400472 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -45.538 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: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -465.363781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.363781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.363781 (E_RNA) where: Base-Base interactions energy: -324.392 where: short stacking energy: -145.718 Base-Backbone interact. energy: -0.061 local terms energy: -140.911519 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -463.270298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.270298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.270298 (E_RNA) where: Base-Base interactions energy: -331.162 where: short stacking energy: -138.305 Base-Backbone interact. energy: -0.873 local terms energy: -131.235747 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -32.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -392.147860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.147860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.147860 (E_RNA) where: Base-Base interactions energy: -258.811 where: short stacking energy: -128.506 Base-Backbone interact. energy: -0.171 local terms energy: -133.165744 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -424.149252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.149252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.149252 (E_RNA) where: Base-Base interactions energy: -281.393 where: short stacking energy: -133.354 Base-Backbone interact. energy: -1.480 local terms energy: -141.276169 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -340.676655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.676655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.676655 (E_RNA) where: Base-Base interactions energy: -213.627 where: short stacking energy: -106.569 Base-Backbone interact. energy: -0.209 local terms energy: -126.840702 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -22.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -155.968533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.968533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.968533 (E_RNA) where: Base-Base interactions energy: -72.963 where: short stacking energy: -46.569 Base-Backbone interact. energy: -0.431 local terms energy: -82.574915 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: 3.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -166.583505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.583505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.583505 (E_RNA) where: Base-Base interactions energy: -67.213 where: short stacking energy: -56.317 Base-Backbone interact. energy: -0.900 local terms energy: -98.470773 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -3.105 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: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -539.727425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.727425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.727425 (E_RNA) where: Base-Base interactions energy: -372.370 where: short stacking energy: -159.840 Base-Backbone interact. energy: -1.017 local terms energy: -166.340729 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -499.322752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.322752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.322752 (E_RNA) where: Base-Base interactions energy: -345.221 where: short stacking energy: -167.744 Base-Backbone interact. energy: -1.024 local terms energy: -153.076840 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -493.830415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.830415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.830415 (E_RNA) where: Base-Base interactions energy: -350.981 where: short stacking energy: -150.553 Base-Backbone interact. energy: 0.094 local terms energy: -142.943442 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -473.224261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.224261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.224261 (E_RNA) where: Base-Base interactions energy: -326.629 where: short stacking energy: -121.390 Base-Backbone interact. energy: -0.508 local terms energy: -146.087313 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -30.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -462.843315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.843315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.843315 (E_RNA) where: Base-Base interactions energy: -316.766 where: short stacking energy: -138.377 Base-Backbone interact. energy: -0.352 local terms energy: -145.724978 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -451.585505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.585505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.585505 (E_RNA) where: Base-Base interactions energy: -305.625 where: short stacking energy: -139.186 Base-Backbone interact. energy: -0.584 local terms energy: -145.376545 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -400.433051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.433051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.433051 (E_RNA) where: Base-Base interactions energy: -277.187 where: short stacking energy: -123.787 Base-Backbone interact. energy: -1.152 local terms energy: -122.094266 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -360.091421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.091421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.091421 (E_RNA) where: Base-Base interactions energy: -234.621 where: short stacking energy: -118.419 Base-Backbone interact. energy: -0.046 local terms energy: -125.424688 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -32.629 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: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -161.881134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.881134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.881134 (E_RNA) where: Base-Base interactions energy: -72.086 where: short stacking energy: -52.809 Base-Backbone interact. energy: 0.052 local terms energy: -89.847807 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -5.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -154.471743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.471743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.471743 (E_RNA) where: Base-Base interactions energy: -55.292 where: short stacking energy: -47.415 Base-Backbone interact. energy: 0.553 local terms energy: -99.732647 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: 1.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -540.246157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.246157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.246157 (E_RNA) where: Base-Base interactions energy: -380.346 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.577 local terms energy: -159.323760 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -47.346 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: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -502.472554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.472554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.472554 (E_RNA) where: Base-Base interactions energy: -346.996 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.020 local terms energy: -155.456322 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -502.823058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.823058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.823058 (E_RNA) where: Base-Base interactions energy: -354.299 where: short stacking energy: -151.847 Base-Backbone interact. energy: -0.313 local terms energy: -148.211185 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -466.075450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.075450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.075450 (E_RNA) where: Base-Base interactions energy: -327.794 where: short stacking energy: -124.854 Base-Backbone interact. energy: -0.797 local terms energy: -137.484533 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -30.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -451.981764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.981764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.981764 (E_RNA) where: Base-Base interactions energy: -308.446 where: short stacking energy: -134.897 Base-Backbone interact. energy: -0.370 local terms energy: -143.166008 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -438.047412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.047412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.047412 (E_RNA) where: Base-Base interactions energy: -303.899 where: short stacking energy: -141.564 Base-Backbone interact. energy: -0.358 local terms energy: -133.789906 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -394.903873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.903873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.903873 (E_RNA) where: Base-Base interactions energy: -259.110 where: short stacking energy: -112.230 Base-Backbone interact. energy: 1.791 local terms energy: -137.584482 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -30.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -364.802199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.802199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.802199 (E_RNA) where: Base-Base interactions energy: -253.718 where: short stacking energy: -116.970 Base-Backbone interact. energy: -0.558 local terms energy: -110.526879 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -5.910 tors. eta vs tors. theta energy: -30.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -143.349205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.349205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.349205 (E_RNA) where: Base-Base interactions energy: -55.001 where: short stacking energy: -47.334 Base-Backbone interact. energy: 1.033 local terms energy: -89.381413 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -19.715 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: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -158.793267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.793267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.793267 (E_RNA) where: Base-Base interactions energy: -76.330 where: short stacking energy: -62.117 Base-Backbone interact. energy: 2.074 local terms energy: -84.537433 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -0.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -533.107137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.107137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.107137 (E_RNA) where: Base-Base interactions energy: -368.838 where: short stacking energy: -161.252 Base-Backbone interact. energy: -0.194 local terms energy: -164.075076 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -495.110286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.110286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.110286 (E_RNA) where: Base-Base interactions energy: -331.519 where: short stacking energy: -156.770 Base-Backbone interact. energy: -0.941 local terms energy: -162.650699 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -527.178654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.178654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.178654 (E_RNA) where: Base-Base interactions energy: -362.668 where: short stacking energy: -154.945 Base-Backbone interact. energy: -1.817 local terms energy: -162.692798 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -458.285063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.285063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.285063 (E_RNA) where: Base-Base interactions energy: -311.048 where: short stacking energy: -140.894 Base-Backbone interact. energy: 0.037 local terms energy: -147.273666 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -443.528364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.528364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.528364 (E_RNA) where: Base-Base interactions energy: -306.052 where: short stacking energy: -135.899 Base-Backbone interact. energy: -0.251 local terms energy: -137.224942 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -449.665145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.665145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.665145 (E_RNA) where: Base-Base interactions energy: -308.062 where: short stacking energy: -140.800 Base-Backbone interact. energy: -0.811 local terms energy: -140.792587 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -399.774861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.774861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.774861 (E_RNA) where: Base-Base interactions energy: -266.552 where: short stacking energy: -118.206 Base-Backbone interact. energy: 0.324 local terms energy: -133.547598 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -37.968 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: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -379.222317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.222317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.222317 (E_RNA) where: Base-Base interactions energy: -245.873 where: short stacking energy: -121.146 Base-Backbone interact. energy: 1.062 local terms energy: -134.411123 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -161.877679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.877679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.877679 (E_RNA) where: Base-Base interactions energy: -78.148 where: short stacking energy: -58.855 Base-Backbone interact. energy: -0.168 local terms energy: -83.562162 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: 0.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -163.949929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.949929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.949929 (E_RNA) where: Base-Base interactions energy: -75.374 where: short stacking energy: -58.839 Base-Backbone interact. energy: 1.633 local terms energy: -90.209565 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -6.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -518.503811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.503811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.503811 (E_RNA) where: Base-Base interactions energy: -347.688 where: short stacking energy: -167.327 Base-Backbone interact. energy: -0.343 local terms energy: -170.472415 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -542.698569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.698569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.698569 (E_RNA) where: Base-Base interactions energy: -382.113 where: short stacking energy: -171.175 Base-Backbone interact. energy: -0.198 local terms energy: -160.387515 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -512.592364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.592364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.592364 (E_RNA) where: Base-Base interactions energy: -361.210 where: short stacking energy: -162.554 Base-Backbone interact. energy: -0.671 local terms energy: -150.711835 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -460.643980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.643980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.643980 (E_RNA) where: Base-Base interactions energy: -314.351 where: short stacking energy: -136.155 Base-Backbone interact. energy: -1.153 local terms energy: -145.140087 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -454.248550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.248550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.248550 (E_RNA) where: Base-Base interactions energy: -315.494 where: short stacking energy: -125.558 Base-Backbone interact. energy: -0.899 local terms energy: -137.855388 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -454.186536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.186536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.186536 (E_RNA) where: Base-Base interactions energy: -312.235 where: short stacking energy: -140.492 Base-Backbone interact. energy: 0.318 local terms energy: -142.269282 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -409.589356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.589356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.589356 (E_RNA) where: Base-Base interactions energy: -277.589 where: short stacking energy: -116.334 Base-Backbone interact. energy: -1.198 local terms energy: -130.802489 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -30.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -344.762209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.762209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.762209 (E_RNA) where: Base-Base interactions energy: -218.087 where: short stacking energy: -106.863 Base-Backbone interact. energy: -0.063 local terms energy: -126.612100 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -23.195 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: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -152.351446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.351446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.351446 (E_RNA) where: Base-Base interactions energy: -69.464 where: short stacking energy: -40.701 Base-Backbone interact. energy: -0.977 local terms energy: -81.910540 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: 6.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -140.691071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.691071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.691071 (E_RNA) where: Base-Base interactions energy: -51.316 where: short stacking energy: -47.226 Base-Backbone interact. energy: -0.175 local terms energy: -89.200012 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -1.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -514.186838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.186838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.186838 (E_RNA) where: Base-Base interactions energy: -347.494 where: short stacking energy: -165.536 Base-Backbone interact. energy: -0.481 local terms energy: -166.211697 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -525.819624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.819624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.819624 (E_RNA) where: Base-Base interactions energy: -375.069 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.136 local terms energy: -150.614539 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -508.364560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.364560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.364560 (E_RNA) where: Base-Base interactions energy: -347.291 where: short stacking energy: -148.262 Base-Backbone interact. energy: -0.593 local terms energy: -160.481115 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -469.971492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.971492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.971492 (E_RNA) where: Base-Base interactions energy: -315.747 where: short stacking energy: -128.401 Base-Backbone interact. energy: -0.257 local terms energy: -153.967400 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -443.757523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.757523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.757523 (E_RNA) where: Base-Base interactions energy: -302.277 where: short stacking energy: -127.043 Base-Backbone interact. energy: -0.590 local terms energy: -140.890734 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -394.407208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.407208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.407208 (E_RNA) where: Base-Base interactions energy: -251.093 where: short stacking energy: -121.256 Base-Backbone interact. energy: -0.768 local terms energy: -142.546194 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -28.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -444.745963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.745963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.745963 (E_RNA) where: Base-Base interactions energy: -299.833 where: short stacking energy: -137.860 Base-Backbone interact. energy: -0.938 local terms energy: -143.974955 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -322.902851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.902851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.902851 (E_RNA) where: Base-Base interactions energy: -199.415 where: short stacking energy: -88.417 Base-Backbone interact. energy: -1.199 local terms energy: -122.288398 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -155.971885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.971885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.971885 (E_RNA) where: Base-Base interactions energy: -59.294 where: short stacking energy: -50.440 Base-Backbone interact. energy: 0.507 local terms energy: -97.184840 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -3.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -146.680734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.680734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.680734 (E_RNA) where: Base-Base interactions energy: -69.890 where: short stacking energy: -69.202 Base-Backbone interact. energy: -1.234 local terms energy: -75.556593 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -5.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -519.569977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.569977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.569977 (E_RNA) where: Base-Base interactions energy: -351.938 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.051 local terms energy: -167.580453 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -495.118708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.118708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.118708 (E_RNA) where: Base-Base interactions energy: -327.256 where: short stacking energy: -160.288 Base-Backbone interact. energy: -0.414 local terms energy: -167.449057 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -489.180839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.180839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.180839 (E_RNA) where: Base-Base interactions energy: -340.689 where: short stacking energy: -153.805 Base-Backbone interact. energy: -0.952 local terms energy: -147.539543 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -483.069721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.069721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.069721 (E_RNA) where: Base-Base interactions energy: -342.985 where: short stacking energy: -156.112 Base-Backbone interact. energy: -0.873 local terms energy: -139.211373 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -428.900442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.900442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.900442 (E_RNA) where: Base-Base interactions energy: -299.721 where: short stacking energy: -121.086 Base-Backbone interact. energy: 1.640 local terms energy: -130.819533 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -401.932944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.932944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.932944 (E_RNA) where: Base-Base interactions energy: -258.631 where: short stacking energy: -135.643 Base-Backbone interact. energy: 1.845 local terms energy: -145.147509 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -441.729844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.729844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.729844 (E_RNA) where: Base-Base interactions energy: -295.690 where: short stacking energy: -131.680 Base-Backbone interact. energy: -0.929 local terms energy: -145.111065 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -340.972416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.972416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.972416 (E_RNA) where: Base-Base interactions energy: -222.807 where: short stacking energy: -115.844 Base-Backbone interact. energy: -0.261 local terms energy: -117.904802 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -20.060 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: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -148.464725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.464725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.464725 (E_RNA) where: Base-Base interactions energy: -51.412 where: short stacking energy: -45.067 Base-Backbone interact. energy: 0.548 local terms energy: -97.600415 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: 0.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -142.409082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.409082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.409082 (E_RNA) where: Base-Base interactions energy: -48.670 where: short stacking energy: -47.524 Base-Backbone interact. energy: 0.541 local terms energy: -94.280800 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: 0.389 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: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -504.605348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.605348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.605348 (E_RNA) where: Base-Base interactions energy: -346.218 where: short stacking energy: -153.143 Base-Backbone interact. energy: -0.281 local terms energy: -158.106371 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -41.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -511.843701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.843701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.843701 (E_RNA) where: Base-Base interactions energy: -352.934 where: short stacking energy: -159.747 Base-Backbone interact. energy: -0.068 local terms energy: -158.841776 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -43.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -497.896138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.896138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.896138 (E_RNA) where: Base-Base interactions energy: -341.876 where: short stacking energy: -156.354 Base-Backbone interact. energy: -0.482 local terms energy: -155.537714 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -437.441360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.441360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.441360 (E_RNA) where: Base-Base interactions energy: -309.807 where: short stacking energy: -134.479 Base-Backbone interact. energy: 0.529 local terms energy: -128.163422 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -459.617349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.617349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.617349 (E_RNA) where: Base-Base interactions energy: -319.727 where: short stacking energy: -144.262 Base-Backbone interact. energy: -1.307 local terms energy: -138.582903 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -403.704933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.704933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.704933 (E_RNA) where: Base-Base interactions energy: -263.804 where: short stacking energy: -122.947 Base-Backbone interact. energy: -0.373 local terms energy: -139.528018 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -31.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -394.336658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.336658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.336658 (E_RNA) where: Base-Base interactions energy: -259.443 where: short stacking energy: -134.186 Base-Backbone interact. energy: 1.158 local terms energy: -136.051527 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -346.402354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.402354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.402354 (E_RNA) where: Base-Base interactions energy: -223.941 where: short stacking energy: -101.472 Base-Backbone interact. energy: 0.048 local terms energy: -122.509264 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -21.531 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: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -158.703650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.703650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.703650 (E_RNA) where: Base-Base interactions energy: -62.794 where: short stacking energy: -56.427 Base-Backbone interact. energy: -0.412 local terms energy: -95.498308 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -0.417 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: 373 Temperature: 1.350000 Total energy: -148.986517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.986517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.986517 (E_RNA) where: Base-Base interactions energy: -59.939 where: short stacking energy: -46.405 Base-Backbone interact. energy: -0.308 local terms energy: -88.739330 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -498.010457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.010457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.010457 (E_RNA) where: Base-Base interactions energy: -342.458 where: short stacking energy: -155.478 Base-Backbone interact. energy: -0.596 local terms energy: -154.956818 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -43.362 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: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -519.576182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.576182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.576182 (E_RNA) where: Base-Base interactions energy: -360.871 where: short stacking energy: -155.800 Base-Backbone interact. energy: -0.346 local terms energy: -158.359521 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -496.085294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.085294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.085294 (E_RNA) where: Base-Base interactions energy: -343.225 where: short stacking energy: -152.632 Base-Backbone interact. energy: 1.304 local terms energy: -154.164779 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -446.502693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.502693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.502693 (E_RNA) where: Base-Base interactions energy: -310.505 where: short stacking energy: -137.796 Base-Backbone interact. energy: -0.920 local terms energy: -135.078283 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -38.338 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: 374 Temperature: 1.100000 Total energy: -463.878110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.878110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.878110 (E_RNA) where: Base-Base interactions energy: -319.482 where: short stacking energy: -144.876 Base-Backbone interact. energy: -0.005 local terms energy: -144.391152 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -39.831 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: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -392.581825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.581825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.581825 (E_RNA) where: Base-Base interactions energy: -260.398 where: short stacking energy: -129.019 Base-Backbone interact. energy: -0.498 local terms energy: -131.685686 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -36.534 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: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -356.344064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.344064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.344064 (E_RNA) where: Base-Base interactions energy: -239.687 where: short stacking energy: -108.290 Base-Backbone interact. energy: -1.037 local terms energy: -115.619732 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -23.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -354.123842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.123842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.123842 (E_RNA) where: Base-Base interactions energy: -216.079 where: short stacking energy: -116.170 Base-Backbone interact. energy: 2.651 local terms energy: -140.696606 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -30.663 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: 374 Temperature: 1.300000 Total energy: -171.985705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.985705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.985705 (E_RNA) where: Base-Base interactions energy: -83.683 where: short stacking energy: -49.291 Base-Backbone interact. energy: 3.683 local terms energy: -91.985520 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: 0.514 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: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -146.646940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.646940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.646940 (E_RNA) where: Base-Base interactions energy: -49.193 where: short stacking energy: -45.928 Base-Backbone interact. energy: -0.161 local terms energy: -97.293441 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -6.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -534.540523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.540523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.540523 (E_RNA) where: Base-Base interactions energy: -372.877 where: short stacking energy: -164.834 Base-Backbone interact. energy: 0.317 local terms energy: -161.979850 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -505.847774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.847774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.847774 (E_RNA) where: Base-Base interactions energy: -361.671 where: short stacking energy: -159.696 Base-Backbone interact. energy: -0.750 local terms energy: -143.426738 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -492.019213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.019213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.019213 (E_RNA) where: Base-Base interactions energy: -332.253 where: short stacking energy: -162.274 Base-Backbone interact. energy: -0.061 local terms energy: -159.704881 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -502.267240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.267240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.267240 (E_RNA) where: Base-Base interactions energy: -362.253 where: short stacking energy: -131.543 Base-Backbone interact. energy: -0.401 local terms energy: -139.613246 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -441.946425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.946425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.946425 (E_RNA) where: Base-Base interactions energy: -311.871 where: short stacking energy: -120.302 Base-Backbone interact. energy: -0.965 local terms energy: -129.109654 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -28.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -372.198933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.198933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.198933 (E_RNA) where: Base-Base interactions energy: -242.795 where: short stacking energy: -122.697 Base-Backbone interact. energy: -0.267 local terms energy: -129.136760 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -32.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -385.493425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.493425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.493425 (E_RNA) where: Base-Base interactions energy: -257.518 where: short stacking energy: -119.382 Base-Backbone interact. energy: -0.119 local terms energy: -127.855868 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -30.965 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: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -381.165416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.165416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.165416 (E_RNA) where: Base-Base interactions energy: -252.388 where: short stacking energy: -130.051 Base-Backbone interact. energy: -0.524 local terms energy: -128.253463 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -147.104398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.104398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.104398 (E_RNA) where: Base-Base interactions energy: -67.514 where: short stacking energy: -50.204 Base-Backbone interact. energy: -0.446 local terms energy: -79.143842 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -1.448 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: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -156.381306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.381306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.381306 (E_RNA) where: Base-Base interactions energy: -63.046 where: short stacking energy: -54.340 Base-Backbone interact. energy: 0.705 local terms energy: -94.040289 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: -13.287 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: 376 Temperature: 0.900000 Total energy: -525.760834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.760834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.760834 (E_RNA) where: Base-Base interactions energy: -372.245 where: short stacking energy: -159.984 Base-Backbone interact. energy: -0.471 local terms energy: -153.045283 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -523.639850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.639850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.639850 (E_RNA) where: Base-Base interactions energy: -372.665 where: short stacking energy: -161.705 Base-Backbone interact. energy: -0.160 local terms energy: -150.814992 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -491.212772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.212772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.212772 (E_RNA) where: Base-Base interactions energy: -337.262 where: short stacking energy: -146.059 Base-Backbone interact. energy: -1.770 local terms energy: -152.181023 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -491.184591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.184591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.184591 (E_RNA) where: Base-Base interactions energy: -321.625 where: short stacking energy: -147.029 Base-Backbone interact. energy: -0.001 local terms energy: -169.559453 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -440.793439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.793439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.793439 (E_RNA) where: Base-Base interactions energy: -309.913 where: short stacking energy: -126.388 Base-Backbone interact. energy: 0.394 local terms energy: -131.274715 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -409.104802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.104802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.104802 (E_RNA) where: Base-Base interactions energy: -265.113 where: short stacking energy: -130.457 Base-Backbone interact. energy: 1.017 local terms energy: -145.008145 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -376.240988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.240988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.240988 (E_RNA) where: Base-Base interactions energy: -252.500 where: short stacking energy: -126.629 Base-Backbone interact. energy: -0.573 local terms energy: -123.168500 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -28.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -380.272952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.272952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.272952 (E_RNA) where: Base-Base interactions energy: -256.947 where: short stacking energy: -110.724 Base-Backbone interact. energy: -0.217 local terms energy: -123.109417 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -29.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -182.755922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.755922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.755922 (E_RNA) where: Base-Base interactions energy: -89.687 where: short stacking energy: -61.827 Base-Backbone interact. energy: 0.364 local terms energy: -93.433549 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -11.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -139.398443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.398443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.398443 (E_RNA) where: Base-Base interactions energy: -62.485 where: short stacking energy: -45.417 Base-Backbone interact. energy: 0.767 local terms energy: -77.680092 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: 5.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -510.695318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.695318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.695318 (E_RNA) where: Base-Base interactions energy: -353.220 where: short stacking energy: -159.778 Base-Backbone interact. energy: -0.345 local terms energy: -157.130325 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -38.772 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: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -526.684286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.684286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.684286 (E_RNA) where: Base-Base interactions energy: -370.494 where: short stacking energy: -160.703 Base-Backbone interact. energy: -0.737 local terms energy: -155.453024 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -22.884 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: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -483.857330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.857330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.857330 (E_RNA) where: Base-Base interactions energy: -340.183 where: short stacking energy: -134.296 Base-Backbone interact. energy: -0.641 local terms energy: -143.033032 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -461.427812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.427812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.427812 (E_RNA) where: Base-Base interactions energy: -328.332 where: short stacking energy: -142.103 Base-Backbone interact. energy: -1.063 local terms energy: -132.031904 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -22.217 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: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -460.348180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.348180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.348180 (E_RNA) where: Base-Base interactions energy: -315.154 where: short stacking energy: -137.221 Base-Backbone interact. energy: 0.651 local terms energy: -145.844797 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -405.262084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.262084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.262084 (E_RNA) where: Base-Base interactions energy: -279.019 where: short stacking energy: -131.449 Base-Backbone interact. energy: 0.064 local terms energy: -126.307153 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -31.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -400.504505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.504505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.504505 (E_RNA) where: Base-Base interactions energy: -264.504 where: short stacking energy: -107.596 Base-Backbone interact. energy: -0.238 local terms energy: -135.761877 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -27.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -373.324536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.324536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.324536 (E_RNA) where: Base-Base interactions energy: -252.406 where: short stacking energy: -114.068 Base-Backbone interact. energy: -0.642 local terms energy: -120.276620 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -28.103 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: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -163.005102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.005102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.005102 (E_RNA) where: Base-Base interactions energy: -82.009 where: short stacking energy: -49.391 Base-Backbone interact. energy: 1.219 local terms energy: -82.215483 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -2.247 tors. eta vs tors. theta energy: -6.825 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: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -139.238729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.238729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.238729 (E_RNA) where: Base-Base interactions energy: -46.490 where: short stacking energy: -43.776 Base-Backbone interact. energy: 2.570 local terms energy: -95.318117 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -6.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -541.605244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.605244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.605244 (E_RNA) where: Base-Base interactions energy: -372.809 where: short stacking energy: -154.683 Base-Backbone interact. energy: -1.047 local terms energy: -167.748647 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -45.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -511.636144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.636144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.636144 (E_RNA) where: Base-Base interactions energy: -355.599 where: short stacking energy: -158.356 Base-Backbone interact. energy: 0.143 local terms energy: -156.180367 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -45.323 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: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -475.591884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.591884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.591884 (E_RNA) where: Base-Base interactions energy: -331.069 where: short stacking energy: -132.980 Base-Backbone interact. energy: -0.810 local terms energy: -143.712031 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -463.495857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.495857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.495857 (E_RNA) where: Base-Base interactions energy: -324.852 where: short stacking energy: -133.013 Base-Backbone interact. energy: -1.380 local terms energy: -137.264312 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -32.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -475.070295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.070295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.070295 (E_RNA) where: Base-Base interactions energy: -320.219 where: short stacking energy: -143.588 Base-Backbone interact. energy: -0.010 local terms energy: -154.842040 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -45.874 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: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -417.702992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.702992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.702992 (E_RNA) where: Base-Base interactions energy: -275.611 where: short stacking energy: -126.525 Base-Backbone interact. energy: -0.608 local terms energy: -141.484291 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -37.697 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: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -370.989953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.989953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.989953 (E_RNA) where: Base-Base interactions energy: -251.196 where: short stacking energy: -108.524 Base-Backbone interact. energy: -0.459 local terms energy: -119.334631 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -25.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -362.647572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.647572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.647572 (E_RNA) where: Base-Base interactions energy: -230.731 where: short stacking energy: -116.896 Base-Backbone interact. energy: 1.100 local terms energy: -133.016021 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -141.878183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.878183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.878183 (E_RNA) where: Base-Base interactions energy: -44.390 where: short stacking energy: -38.238 Base-Backbone interact. energy: -1.058 local terms energy: -96.429803 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: 1.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -140.491951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.491951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.491951 (E_RNA) where: Base-Base interactions energy: -55.569 where: short stacking energy: -28.625 Base-Backbone interact. energy: 0.305 local terms energy: -85.227962 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: 1.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -537.216443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.216443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.216443 (E_RNA) where: Base-Base interactions energy: -375.521 where: short stacking energy: -156.659 Base-Backbone interact. energy: -0.225 local terms energy: -161.469785 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -529.765166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.765166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.765166 (E_RNA) where: Base-Base interactions energy: -366.494 where: short stacking energy: -166.643 Base-Backbone interact. energy: -0.808 local terms energy: -162.462767 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -44.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -485.175432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.175432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.175432 (E_RNA) where: Base-Base interactions energy: -337.861 where: short stacking energy: -135.513 Base-Backbone interact. energy: -0.402 local terms energy: -146.912284 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -33.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -475.719879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.719879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.719879 (E_RNA) where: Base-Base interactions energy: -332.900 where: short stacking energy: -142.349 Base-Backbone interact. energy: -0.902 local terms energy: -141.917442 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -459.078900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.078900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.078900 (E_RNA) where: Base-Base interactions energy: -325.884 where: short stacking energy: -143.669 Base-Backbone interact. energy: -0.277 local terms energy: -132.917542 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -31.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -379.125987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.125987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.125987 (E_RNA) where: Base-Base interactions energy: -243.844 where: short stacking energy: -111.297 Base-Backbone interact. energy: -0.184 local terms energy: -135.098455 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -26.765 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: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -427.276498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.276498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.276498 (E_RNA) where: Base-Base interactions energy: -288.276 where: short stacking energy: -126.321 Base-Backbone interact. energy: -0.356 local terms energy: -138.644774 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -361.908928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.908928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.908928 (E_RNA) where: Base-Base interactions energy: -244.093 where: short stacking energy: -100.272 Base-Backbone interact. energy: -0.524 local terms energy: -117.292326 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -26.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -140.596228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.596228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.596228 (E_RNA) where: Base-Base interactions energy: -45.986 where: short stacking energy: -37.448 Base-Backbone interact. energy: 0.910 local terms energy: -95.519814 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -1.466 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: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -146.644918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.644918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.644918 (E_RNA) where: Base-Base interactions energy: -66.073 where: short stacking energy: -57.850 Base-Backbone interact. energy: -0.377 local terms energy: -80.194764 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -1.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -520.957932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.957932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.957932 (E_RNA) where: Base-Base interactions energy: -365.114 where: short stacking energy: -154.669 Base-Backbone interact. energy: -1.173 local terms energy: -154.670539 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -529.044000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.044000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.044000 (E_RNA) where: Base-Base interactions energy: -365.197 where: short stacking energy: -161.324 Base-Backbone interact. energy: -0.278 local terms energy: -163.569398 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -47.463 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: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -463.768705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.768705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.768705 (E_RNA) where: Base-Base interactions energy: -321.127 where: short stacking energy: -136.436 Base-Backbone interact. energy: -0.247 local terms energy: -142.394830 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -490.982891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.982891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.982891 (E_RNA) where: Base-Base interactions energy: -337.276 where: short stacking energy: -154.207 Base-Backbone interact. energy: -1.359 local terms energy: -152.347467 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -449.568650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.568650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.568650 (E_RNA) where: Base-Base interactions energy: -307.711 where: short stacking energy: -129.034 Base-Backbone interact. energy: -0.124 local terms energy: -141.733632 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -30.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -417.200464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.200464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.200464 (E_RNA) where: Base-Base interactions energy: -288.004 where: short stacking energy: -123.674 Base-Backbone interact. energy: -0.743 local terms energy: -128.453406 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -413.149296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.149296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.149296 (E_RNA) where: Base-Base interactions energy: -281.431 where: short stacking energy: -122.691 Base-Backbone interact. energy: -0.359 local terms energy: -131.359772 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -34.057 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: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -372.180393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.180393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.180393 (E_RNA) where: Base-Base interactions energy: -238.424 where: short stacking energy: -127.562 Base-Backbone interact. energy: -0.993 local terms energy: -132.762678 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -163.724753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.724753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.724753 (E_RNA) where: Base-Base interactions energy: -51.796 where: short stacking energy: -50.875 Base-Backbone interact. energy: 0.849 local terms energy: -112.777184 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -6.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -152.061060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.061060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.061060 (E_RNA) where: Base-Base interactions energy: -65.256 where: short stacking energy: -52.900 Base-Backbone interact. energy: -0.547 local terms energy: -86.257330 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: 5.311 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: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -522.819530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.819530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.819530 (E_RNA) where: Base-Base interactions energy: -365.679 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.480 local terms energy: -156.660543 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -533.508258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.508258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.508258 (E_RNA) where: Base-Base interactions energy: -378.783 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.278 local terms energy: -154.447532 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -469.527405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.527405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.527405 (E_RNA) where: Base-Base interactions energy: -324.319 where: short stacking energy: -128.222 Base-Backbone interact. energy: -0.455 local terms energy: -144.753451 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -34.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -488.202594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.202594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.202594 (E_RNA) where: Base-Base interactions energy: -338.804 where: short stacking energy: -153.015 Base-Backbone interact. energy: 0.011 local terms energy: -149.409343 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -427.273661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.273661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.273661 (E_RNA) where: Base-Base interactions energy: -286.294 where: short stacking energy: -116.387 Base-Backbone interact. energy: -0.208 local terms energy: -140.772253 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -32.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -429.081838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.081838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.081838 (E_RNA) where: Base-Base interactions energy: -305.632 where: short stacking energy: -127.045 Base-Backbone interact. energy: -0.280 local terms energy: -123.169953 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -380.190936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.190936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.190936 (E_RNA) where: Base-Base interactions energy: -255.319 where: short stacking energy: -118.286 Base-Backbone interact. energy: -0.191 local terms energy: -124.681587 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -33.707 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: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -378.461149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.461149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.461149 (E_RNA) where: Base-Base interactions energy: -248.095 where: short stacking energy: -130.170 Base-Backbone interact. energy: -1.645 local terms energy: -128.721248 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -28.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -154.433188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.433188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.433188 (E_RNA) where: Base-Base interactions energy: -74.127 where: short stacking energy: -51.717 Base-Backbone interact. energy: 5.066 local terms energy: -85.372060 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: 2.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -178.324490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.324490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.324490 (E_RNA) where: Base-Base interactions energy: -91.483 where: short stacking energy: -56.168 Base-Backbone interact. energy: -0.955 local terms energy: -85.885823 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -0.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -542.808901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.808901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.808901 (E_RNA) where: Base-Base interactions energy: -373.356 where: short stacking energy: -150.133 Base-Backbone interact. energy: -0.493 local terms energy: -168.960156 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -34.358 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -508.013936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.013936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.013936 (E_RNA) where: Base-Base interactions energy: -356.332 where: short stacking energy: -156.065 Base-Backbone interact. energy: -0.091 local terms energy: -151.591611 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -494.069029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.069029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.069029 (E_RNA) where: Base-Base interactions energy: -326.948 where: short stacking energy: -150.720 Base-Backbone interact. energy: -0.002 local terms energy: -167.118793 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -457.951580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.951580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.951580 (E_RNA) where: Base-Base interactions energy: -321.416 where: short stacking energy: -135.151 Base-Backbone interact. energy: -0.395 local terms energy: -136.140971 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -38.070 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: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -421.002582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.002582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.002582 (E_RNA) where: Base-Base interactions energy: -289.216 where: short stacking energy: -126.969 Base-Backbone interact. energy: -0.314 local terms energy: -131.472210 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -27.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -382.742489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.742489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.742489 (E_RNA) where: Base-Base interactions energy: -246.411 where: short stacking energy: -125.179 Base-Backbone interact. energy: -0.546 local terms energy: -135.785536 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -34.654 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: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -379.661364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.661364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.661364 (E_RNA) where: Base-Base interactions energy: -254.316 where: short stacking energy: -124.269 Base-Backbone interact. energy: -0.238 local terms energy: -125.107496 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -28.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -380.780951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.780951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.780951 (E_RNA) where: Base-Base interactions energy: -234.858 where: short stacking energy: -114.831 Base-Backbone interact. energy: 0.029 local terms energy: -145.951990 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -203.331187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.331187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.331187 (E_RNA) where: Base-Base interactions energy: -107.723 where: short stacking energy: -59.775 Base-Backbone interact. energy: 0.986 local terms energy: -96.594071 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -14.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -142.232326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.232326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.232326 (E_RNA) where: Base-Base interactions energy: -51.041 where: short stacking energy: -47.274 Base-Backbone interact. energy: 1.082 local terms energy: -92.272701 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -9.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -552.081541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.081541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.081541 (E_RNA) where: Base-Base interactions energy: -397.113 where: short stacking energy: -165.242 Base-Backbone interact. energy: 0.173 local terms energy: -155.141898 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -497.253597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.253597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.253597 (E_RNA) where: Base-Base interactions energy: -340.963 where: short stacking energy: -158.599 Base-Backbone interact. energy: -0.342 local terms energy: -155.948643 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -504.001597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.001597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.001597 (E_RNA) where: Base-Base interactions energy: -350.674 where: short stacking energy: -142.416 Base-Backbone interact. energy: 1.725 local terms energy: -155.053142 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -448.854425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.854425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.854425 (E_RNA) where: Base-Base interactions energy: -312.049 where: short stacking energy: -124.112 Base-Backbone interact. energy: -1.151 local terms energy: -135.654095 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -32.644 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: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -435.685488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.685488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.685488 (E_RNA) where: Base-Base interactions energy: -301.536 where: short stacking energy: -124.996 Base-Backbone interact. energy: -0.815 local terms energy: -133.334562 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -29.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -394.999835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.999835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.999835 (E_RNA) where: Base-Base interactions energy: -267.900 where: short stacking energy: -118.813 Base-Backbone interact. energy: -0.726 local terms energy: -126.373103 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -395.908004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.908004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.908004 (E_RNA) where: Base-Base interactions energy: -264.432 where: short stacking energy: -110.368 Base-Backbone interact. energy: -0.378 local terms energy: -131.098068 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -392.845530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.845530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.845530 (E_RNA) where: Base-Base interactions energy: -256.559 where: short stacking energy: -122.438 Base-Backbone interact. energy: -0.050 local terms energy: -136.236532 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -260.818099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.818099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.818099 (E_RNA) where: Base-Base interactions energy: -156.663 where: short stacking energy: -79.367 Base-Backbone interact. energy: -0.462 local terms energy: -103.693183 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -9.018 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: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -132.267625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.267625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.267625 (E_RNA) where: Base-Base interactions energy: -50.619 where: short stacking energy: -34.873 Base-Backbone interact. energy: -0.844 local terms energy: -80.805192 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: 0.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -542.789900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.789900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.789900 (E_RNA) where: Base-Base interactions energy: -377.788 where: short stacking energy: -155.850 Base-Backbone interact. energy: -0.151 local terms energy: -164.850273 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -504.043642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.043642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.043642 (E_RNA) where: Base-Base interactions energy: -340.109 where: short stacking energy: -161.150 Base-Backbone interact. energy: -0.039 local terms energy: -163.896139 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -44.669 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: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -456.970217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.970217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.970217 (E_RNA) where: Base-Base interactions energy: -312.017 where: short stacking energy: -132.370 Base-Backbone interact. energy: -0.700 local terms energy: -144.252652 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -34.310 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: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -487.114798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.114798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.114798 (E_RNA) where: Base-Base interactions energy: -342.851 where: short stacking energy: -144.811 Base-Backbone interact. energy: -0.099 local terms energy: -144.164687 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -38.847 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: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -424.986088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.986088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.986088 (E_RNA) where: Base-Base interactions energy: -300.072 where: short stacking energy: -125.398 Base-Backbone interact. energy: 0.558 local terms energy: -125.471849 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -26.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -395.518894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.518894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.518894 (E_RNA) where: Base-Base interactions energy: -260.874 where: short stacking energy: -107.976 Base-Backbone interact. energy: -0.024 local terms energy: -134.620474 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -403.665809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.665809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.665809 (E_RNA) where: Base-Base interactions energy: -272.728 where: short stacking energy: -127.059 Base-Backbone interact. energy: -0.193 local terms energy: -130.744851 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -375.905855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.905855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.905855 (E_RNA) where: Base-Base interactions energy: -239.620 where: short stacking energy: -109.481 Base-Backbone interact. energy: -0.686 local terms energy: -135.599359 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -28.047 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: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -276.506845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.506845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.506845 (E_RNA) where: Base-Base interactions energy: -174.472 where: short stacking energy: -85.532 Base-Backbone interact. energy: -0.155 local terms energy: -101.880239 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -6.518 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: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -168.363496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.363496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.363496 (E_RNA) where: Base-Base interactions energy: -70.791 where: short stacking energy: -60.466 Base-Backbone interact. energy: 2.628 local terms energy: -100.200260 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: 0.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -551.614913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.614913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.614913 (E_RNA) where: Base-Base interactions energy: -387.009 where: short stacking energy: -164.513 Base-Backbone interact. energy: -0.171 local terms energy: -164.435433 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -497.276657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.276657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.276657 (E_RNA) where: Base-Base interactions energy: -339.509 where: short stacking energy: -148.089 Base-Backbone interact. energy: -0.189 local terms energy: -157.579293 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -481.225028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.225028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.225028 (E_RNA) where: Base-Base interactions energy: -342.206 where: short stacking energy: -141.148 Base-Backbone interact. energy: -0.496 local terms energy: -138.523095 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -488.305154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.305154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.305154 (E_RNA) where: Base-Base interactions energy: -339.171 where: short stacking energy: -151.469 Base-Backbone interact. energy: -1.494 local terms energy: -147.639656 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -419.970089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.970089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.970089 (E_RNA) where: Base-Base interactions energy: -291.387 where: short stacking energy: -118.943 Base-Backbone interact. energy: -0.096 local terms energy: -128.486396 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -19.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -409.539359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.539359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.539359 (E_RNA) where: Base-Base interactions energy: -273.345 where: short stacking energy: -147.895 Base-Backbone interact. energy: 1.282 local terms energy: -137.475871 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -39.489 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: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -363.665214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.665214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.665214 (E_RNA) where: Base-Base interactions energy: -243.253 where: short stacking energy: -107.285 Base-Backbone interact. energy: -0.773 local terms energy: -119.639964 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -16.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -372.834411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.834411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.834411 (E_RNA) where: Base-Base interactions energy: -245.398 where: short stacking energy: -116.564 Base-Backbone interact. energy: -0.421 local terms energy: -127.015808 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -31.150 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: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -280.315645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.315645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.315645 (E_RNA) where: Base-Base interactions energy: -187.258 where: short stacking energy: -88.472 Base-Backbone interact. energy: 1.390 local terms energy: -94.447822 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -5.716 tors. eta vs tors. theta energy: -9.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -163.737893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.737893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.737893 (E_RNA) where: Base-Base interactions energy: -77.892 where: short stacking energy: -61.870 Base-Backbone interact. energy: -0.004 local terms energy: -85.841306 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -3.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -551.472948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.472948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.472948 (E_RNA) where: Base-Base interactions energy: -391.565 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.018 local terms energy: -159.890149 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -46.422 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: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -500.706895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.706895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.706895 (E_RNA) where: Base-Base interactions energy: -345.525 where: short stacking energy: -154.036 Base-Backbone interact. energy: -0.237 local terms energy: -154.945117 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -513.047466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.047466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.047466 (E_RNA) where: Base-Base interactions energy: -357.682 where: short stacking energy: -154.515 Base-Backbone interact. energy: -1.756 local terms energy: -153.609594 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -42.607 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: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -476.094273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.094273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.094273 (E_RNA) where: Base-Base interactions energy: -333.444 where: short stacking energy: -134.281 Base-Backbone interact. energy: -0.952 local terms energy: -141.698313 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -427.115131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.115131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.115131 (E_RNA) where: Base-Base interactions energy: -307.813 where: short stacking energy: -130.380 Base-Backbone interact. energy: 1.458 local terms energy: -120.760403 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -30.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -383.823699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.823699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.823699 (E_RNA) where: Base-Base interactions energy: -261.288 where: short stacking energy: -119.336 Base-Backbone interact. energy: 0.309 local terms energy: -122.844517 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -29.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -385.701557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.701557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.701557 (E_RNA) where: Base-Base interactions energy: -252.953 where: short stacking energy: -112.174 Base-Backbone interact. energy: -0.737 local terms energy: -132.011527 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -360.814044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.814044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.814044 (E_RNA) where: Base-Base interactions energy: -243.589 where: short stacking energy: -114.457 Base-Backbone interact. energy: -1.006 local terms energy: -116.218918 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -30.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -266.909725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.909725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.909725 (E_RNA) where: Base-Base interactions energy: -164.222 where: short stacking energy: -88.879 Base-Backbone interact. energy: 0.736 local terms energy: -103.423746 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -11.241 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: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -174.602794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.602794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.602794 (E_RNA) where: Base-Base interactions energy: -84.082 where: short stacking energy: -47.555 Base-Backbone interact. energy: 1.655 local terms energy: -92.175962 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -14.621 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: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -543.257855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.257855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.257855 (E_RNA) where: Base-Base interactions energy: -380.925 where: short stacking energy: -166.247 Base-Backbone interact. energy: -1.486 local terms energy: -160.846334 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -507.459573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.459573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.459573 (E_RNA) where: Base-Base interactions energy: -353.832 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.627 local terms energy: -153.001146 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -497.973532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.973532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.973532 (E_RNA) where: Base-Base interactions energy: -341.247 where: short stacking energy: -167.093 Base-Backbone interact. energy: -0.006 local terms energy: -156.719870 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -468.419741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.419741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.419741 (E_RNA) where: Base-Base interactions energy: -330.090 where: short stacking energy: -135.586 Base-Backbone interact. energy: 0.780 local terms energy: -139.109579 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -449.183081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.183081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.183081 (E_RNA) where: Base-Base interactions energy: -313.920 where: short stacking energy: -138.735 Base-Backbone interact. energy: -0.093 local terms energy: -135.170183 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -400.272701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.272701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.272701 (E_RNA) where: Base-Base interactions energy: -260.788 where: short stacking energy: -140.108 Base-Backbone interact. energy: -0.773 local terms energy: -138.711598 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -374.672704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.672704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.672704 (E_RNA) where: Base-Base interactions energy: -248.356 where: short stacking energy: -119.607 Base-Backbone interact. energy: -1.133 local terms energy: -125.183164 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -374.865033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.865033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.865033 (E_RNA) where: Base-Base interactions energy: -250.519 where: short stacking energy: -120.496 Base-Backbone interact. energy: -0.133 local terms energy: -124.213118 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -235.859533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.859533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.859533 (E_RNA) where: Base-Base interactions energy: -142.929 where: short stacking energy: -69.794 Base-Backbone interact. energy: 0.682 local terms energy: -93.612302 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -9.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -148.393279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.393279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.393279 (E_RNA) where: Base-Base interactions energy: -59.576 where: short stacking energy: -51.151 Base-Backbone interact. energy: -0.574 local terms energy: -88.242797 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -5.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -518.762210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.762210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.762210 (E_RNA) where: Base-Base interactions energy: -358.181 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.820 local terms energy: -159.761625 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -538.675684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.675684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.675684 (E_RNA) where: Base-Base interactions energy: -381.208 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.028 local terms energy: -157.439448 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -19.862 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: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -504.178141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.178141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.178141 (E_RNA) where: Base-Base interactions energy: -353.727 where: short stacking energy: -157.282 Base-Backbone interact. energy: -0.037 local terms energy: -150.414535 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -480.153858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.153858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.153858 (E_RNA) where: Base-Base interactions energy: -320.007 where: short stacking energy: -147.268 Base-Backbone interact. energy: -1.301 local terms energy: -158.846567 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -44.130 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: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -442.970453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.970453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.970453 (E_RNA) where: Base-Base interactions energy: -298.127 where: short stacking energy: -125.663 Base-Backbone interact. energy: -0.760 local terms energy: -144.083742 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -378.368629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.368629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.368629 (E_RNA) where: Base-Base interactions energy: -255.474 where: short stacking energy: -104.927 Base-Backbone interact. energy: -0.165 local terms energy: -122.730434 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -27.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -389.085443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.085443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.085443 (E_RNA) where: Base-Base interactions energy: -251.083 where: short stacking energy: -116.866 Base-Backbone interact. energy: -1.009 local terms energy: -136.993462 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -30.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -379.965169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.965169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.965169 (E_RNA) where: Base-Base interactions energy: -244.233 where: short stacking energy: -108.708 Base-Backbone interact. energy: -0.497 local terms energy: -135.234884 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -32.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -247.729604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.729604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.729604 (E_RNA) where: Base-Base interactions energy: -148.569 where: short stacking energy: -86.023 Base-Backbone interact. energy: 1.342 local terms energy: -100.502630 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -12.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -150.278102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.278102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.278102 (E_RNA) where: Base-Base interactions energy: -67.600 where: short stacking energy: -53.438 Base-Backbone interact. energy: -0.706 local terms energy: -81.972355 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -12.892 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: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -531.913372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.913372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.913372 (E_RNA) where: Base-Base interactions energy: -367.326 where: short stacking energy: -158.020 Base-Backbone interact. energy: -0.007 local terms energy: -164.580705 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -529.117252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.117252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.117252 (E_RNA) where: Base-Base interactions energy: -374.272 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.091 local terms energy: -154.754306 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -47.503 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: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -499.871041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.871041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.871041 (E_RNA) where: Base-Base interactions energy: -352.493 where: short stacking energy: -147.917 Base-Backbone interact. energy: -1.158 local terms energy: -146.220393 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -451.556685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.556685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.556685 (E_RNA) where: Base-Base interactions energy: -304.863 where: short stacking energy: -138.109 Base-Backbone interact. energy: -0.126 local terms energy: -146.567651 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -470.261206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.261206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.261206 (E_RNA) where: Base-Base interactions energy: -325.716 where: short stacking energy: -147.754 Base-Backbone interact. energy: -0.055 local terms energy: -144.490647 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -42.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -422.210129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.210129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.210129 (E_RNA) where: Base-Base interactions energy: -272.596 where: short stacking energy: -135.084 Base-Backbone interact. energy: -0.166 local terms energy: -149.448262 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -36.773 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: 389 Temperature: 1.200000 Total energy: -382.510296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.510296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.510296 (E_RNA) where: Base-Base interactions energy: -256.762 where: short stacking energy: -111.178 Base-Backbone interact. energy: -0.919 local terms energy: -124.829652 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -370.345982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.345982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.345982 (E_RNA) where: Base-Base interactions energy: -246.360 where: short stacking energy: -114.552 Base-Backbone interact. energy: -0.359 local terms energy: -123.627460 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -30.809 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: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -339.719806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.719806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.719806 (E_RNA) where: Base-Base interactions energy: -237.900 where: short stacking energy: -108.741 Base-Backbone interact. energy: -0.224 local terms energy: -101.595523 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -4.090 tors. eta vs tors. theta energy: -23.292 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: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -188.009065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.009065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.009065 (E_RNA) where: Base-Base interactions energy: -107.250 where: short stacking energy: -74.298 Base-Backbone interact. energy: -0.346 local terms energy: -80.413414 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -15.719 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: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -540.035031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.035031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.035031 (E_RNA) where: Base-Base interactions energy: -376.946 where: short stacking energy: -148.012 Base-Backbone interact. energy: -0.395 local terms energy: -162.694121 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -44.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -525.856413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.856413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.856413 (E_RNA) where: Base-Base interactions energy: -366.074 where: short stacking energy: -155.287 Base-Backbone interact. energy: -0.451 local terms energy: -159.331176 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -43.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -491.383852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.383852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.383852 (E_RNA) where: Base-Base interactions energy: -350.256 where: short stacking energy: -144.824 Base-Backbone interact. energy: -0.136 local terms energy: -140.992269 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -457.039721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.039721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.039721 (E_RNA) where: Base-Base interactions energy: -319.790 where: short stacking energy: -139.629 Base-Backbone interact. energy: -0.401 local terms energy: -136.848778 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -29.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -466.302098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.302098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.302098 (E_RNA) where: Base-Base interactions energy: -335.896 where: short stacking energy: -147.591 Base-Backbone interact. energy: -0.077 local terms energy: -130.329195 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -427.129272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.129272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.129272 (E_RNA) where: Base-Base interactions energy: -289.234 where: short stacking energy: -145.614 Base-Backbone interact. energy: 0.285 local terms energy: -138.180625 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -381.579003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.579003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.579003 (E_RNA) where: Base-Base interactions energy: -264.062 where: short stacking energy: -111.091 Base-Backbone interact. energy: 0.012 local terms energy: -117.528659 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -25.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -344.193738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.193738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.193738 (E_RNA) where: Base-Base interactions energy: -230.389 where: short stacking energy: -109.262 Base-Backbone interact. energy: -0.213 local terms energy: -113.592395 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -23.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -326.169695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.169695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.169695 (E_RNA) where: Base-Base interactions energy: -216.801 where: short stacking energy: -89.703 Base-Backbone interact. energy: -0.263 local terms energy: -109.105503 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -17.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -192.371823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.371823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.371823 (E_RNA) where: Base-Base interactions energy: -92.556 where: short stacking energy: -53.917 Base-Backbone interact. energy: -0.580 local terms energy: -99.236074 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -11.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -537.343074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.343074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.343074 (E_RNA) where: Base-Base interactions energy: -386.124 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.141 local terms energy: -151.078684 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -520.740282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.740282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.740282 (E_RNA) where: Base-Base interactions energy: -363.875 where: short stacking energy: -158.979 Base-Backbone interact. energy: -0.291 local terms energy: -156.574109 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -477.630374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.630374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.630374 (E_RNA) where: Base-Base interactions energy: -325.667 where: short stacking energy: -141.264 Base-Backbone interact. energy: -0.324 local terms energy: -151.639403 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -480.668199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.668199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.668199 (E_RNA) where: Base-Base interactions energy: -335.266 where: short stacking energy: -146.343 Base-Backbone interact. energy: -0.770 local terms energy: -144.631913 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -41.604 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: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -451.720384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.720384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.720384 (E_RNA) where: Base-Base interactions energy: -315.636 where: short stacking energy: -121.352 Base-Backbone interact. energy: 1.447 local terms energy: -137.531521 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -13.999 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: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -398.838516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.838516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.838516 (E_RNA) where: Base-Base interactions energy: -271.019 where: short stacking energy: -113.455 Base-Backbone interact. energy: 1.259 local terms energy: -129.078756 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -25.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -399.279448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.279448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.279448 (E_RNA) where: Base-Base interactions energy: -279.437 where: short stacking energy: -117.428 Base-Backbone interact. energy: -0.234 local terms energy: -119.608349 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -24.164 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: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -298.761506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.761506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.761506 (E_RNA) where: Base-Base interactions energy: -191.257 where: short stacking energy: -85.561 Base-Backbone interact. energy: 0.819 local terms energy: -108.323491 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -14.243 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: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -323.241550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.241550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.241550 (E_RNA) where: Base-Base interactions energy: -208.279 where: short stacking energy: -83.374 Base-Backbone interact. energy: 0.937 local terms energy: -115.899832 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -23.158 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: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -145.398273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.398273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.398273 (E_RNA) where: Base-Base interactions energy: -68.149 where: short stacking energy: -60.912 Base-Backbone interact. energy: -0.339 local terms energy: -76.910405 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -1.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -544.938239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.938239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.938239 (E_RNA) where: Base-Base interactions energy: -378.781 where: short stacking energy: -158.866 Base-Backbone interact. energy: -0.865 local terms energy: -165.292951 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -47.817 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: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -517.892430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.892430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.892430 (E_RNA) where: Base-Base interactions energy: -359.984 where: short stacking energy: -155.096 Base-Backbone interact. energy: -0.469 local terms energy: -157.439475 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -491.067515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.067515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.067515 (E_RNA) where: Base-Base interactions energy: -330.976 where: short stacking energy: -134.059 Base-Backbone interact. energy: -1.334 local terms energy: -158.756988 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -468.972635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.972635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.972635 (E_RNA) where: Base-Base interactions energy: -318.288 where: short stacking energy: -127.467 Base-Backbone interact. energy: -1.078 local terms energy: -149.606281 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -33.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -403.331016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.331016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.331016 (E_RNA) where: Base-Base interactions energy: -261.099 where: short stacking energy: -117.757 Base-Backbone interact. energy: -0.150 local terms energy: -142.081488 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -34.061 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: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -421.368119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.368119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.368119 (E_RNA) where: Base-Base interactions energy: -298.603 where: short stacking energy: -128.235 Base-Backbone interact. energy: 0.999 local terms energy: -123.763765 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -31.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -417.678942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.678942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.678942 (E_RNA) where: Base-Base interactions energy: -282.858 where: short stacking energy: -116.554 Base-Backbone interact. energy: 1.136 local terms energy: -135.956637 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -312.164987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.164987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.164987 (E_RNA) where: Base-Base interactions energy: -204.546 where: short stacking energy: -86.204 Base-Backbone interact. energy: -0.326 local terms energy: -107.292926 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -14.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -340.985199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.985199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.985199 (E_RNA) where: Base-Base interactions energy: -221.757 where: short stacking energy: -103.189 Base-Backbone interact. energy: 0.470 local terms energy: -119.698264 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -23.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -156.572378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.572378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.572378 (E_RNA) where: Base-Base interactions energy: -75.391 where: short stacking energy: -55.133 Base-Backbone interact. energy: -0.976 local terms energy: -80.205919 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -3.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -543.100483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.100483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.100483 (E_RNA) where: Base-Base interactions energy: -381.475 where: short stacking energy: -154.864 Base-Backbone interact. energy: -0.778 local terms energy: -160.846745 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -45.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -519.627455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.627455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.627455 (E_RNA) where: Base-Base interactions energy: -350.834 where: short stacking energy: -157.520 Base-Backbone interact. energy: -0.028 local terms energy: -168.765083 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -481.685212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.685212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.685212 (E_RNA) where: Base-Base interactions energy: -335.917 where: short stacking energy: -137.773 Base-Backbone interact. energy: -0.492 local terms energy: -145.276208 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -449.479600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.479600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.479600 (E_RNA) where: Base-Base interactions energy: -316.959 where: short stacking energy: -129.547 Base-Backbone interact. energy: -1.411 local terms energy: -131.109495 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -398.003134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.003134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.003134 (E_RNA) where: Base-Base interactions energy: -263.984 where: short stacking energy: -134.311 Base-Backbone interact. energy: -0.103 local terms energy: -133.916008 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -416.111836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.111836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.111836 (E_RNA) where: Base-Base interactions energy: -295.451 where: short stacking energy: -124.322 Base-Backbone interact. energy: -1.750 local terms energy: -118.911431 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -24.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -403.343248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.343248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.343248 (E_RNA) where: Base-Base interactions energy: -276.072 where: short stacking energy: -102.966 Base-Backbone interact. energy: 2.585 local terms energy: -129.856575 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -25.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -354.655662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.655662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.655662 (E_RNA) where: Base-Base interactions energy: -234.762 where: short stacking energy: -114.992 Base-Backbone interact. energy: -1.079 local terms energy: -118.814810 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -27.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -310.306147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.306147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.306147 (E_RNA) where: Base-Base interactions energy: -196.386 where: short stacking energy: -96.538 Base-Backbone interact. energy: -0.130 local terms energy: -113.789675 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -20.427 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: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -139.932521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.932521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.932521 (E_RNA) where: Base-Base interactions energy: -52.631 where: short stacking energy: -41.740 Base-Backbone interact. energy: -0.548 local terms energy: -86.752845 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: 5.738 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: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -525.448652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.448652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.448652 (E_RNA) where: Base-Base interactions energy: -373.216 where: short stacking energy: -154.868 Base-Backbone interact. energy: 2.083 local terms energy: -154.316173 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -531.405270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.405270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.405270 (E_RNA) where: Base-Base interactions energy: -370.425 where: short stacking energy: -152.232 Base-Backbone interact. energy: -0.167 local terms energy: -160.812896 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -482.453613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.453613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.453613 (E_RNA) where: Base-Base interactions energy: -343.272 where: short stacking energy: -145.189 Base-Backbone interact. energy: -0.061 local terms energy: -139.120874 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -473.993594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.993594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.993594 (E_RNA) where: Base-Base interactions energy: -330.051 where: short stacking energy: -142.086 Base-Backbone interact. energy: -0.754 local terms energy: -143.187882 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -421.733807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.733807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.733807 (E_RNA) where: Base-Base interactions energy: -284.389 where: short stacking energy: -121.460 Base-Backbone interact. energy: 0.633 local terms energy: -137.977383 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -31.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -364.010272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.010272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.010272 (E_RNA) where: Base-Base interactions energy: -234.270 where: short stacking energy: -96.079 Base-Backbone interact. energy: -0.344 local terms energy: -129.395695 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -22.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -367.563620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.563620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.563620 (E_RNA) where: Base-Base interactions energy: -239.365 where: short stacking energy: -115.182 Base-Backbone interact. energy: 0.110 local terms energy: -128.308444 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -31.254 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: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -391.520796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.520796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.520796 (E_RNA) where: Base-Base interactions energy: -259.876 where: short stacking energy: -117.757 Base-Backbone interact. energy: -0.218 local terms energy: -131.427217 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -33.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -157.291526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.291526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.291526 (E_RNA) where: Base-Base interactions energy: -56.151 where: short stacking energy: -53.871 Base-Backbone interact. energy: -0.396 local terms energy: -100.744084 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -7.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -290.786674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.786674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.786674 (E_RNA) where: Base-Base interactions energy: -190.376 where: short stacking energy: -81.385 Base-Backbone interact. energy: -1.059 local terms energy: -99.351816 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -12.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -518.159502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.159502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.159502 (E_RNA) where: Base-Base interactions energy: -363.550 where: short stacking energy: -160.655 Base-Backbone interact. energy: -0.433 local terms energy: -154.176820 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -527.755751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.755751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.755751 (E_RNA) where: Base-Base interactions energy: -374.499 where: short stacking energy: -147.993 Base-Backbone interact. energy: -0.168 local terms energy: -153.088726 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -45.567 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: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -486.634547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.634547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.634547 (E_RNA) where: Base-Base interactions energy: -336.461 where: short stacking energy: -152.442 Base-Backbone interact. energy: -0.030 local terms energy: -150.144022 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -37.174 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -464.910012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.910012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.910012 (E_RNA) where: Base-Base interactions energy: -315.806 where: short stacking energy: -131.064 Base-Backbone interact. energy: 0.473 local terms energy: -149.577096 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -443.874570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.874570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.874570 (E_RNA) where: Base-Base interactions energy: -296.489 where: short stacking energy: -133.746 Base-Backbone interact. energy: -0.145 local terms energy: -147.241216 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -34.310 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: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -381.761625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.761625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.761625 (E_RNA) where: Base-Base interactions energy: -239.820 where: short stacking energy: -125.026 Base-Backbone interact. energy: -1.334 local terms energy: -140.607942 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -381.820026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.820026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.820026 (E_RNA) where: Base-Base interactions energy: -241.790 where: short stacking energy: -125.000 Base-Backbone interact. energy: -0.364 local terms energy: -139.666252 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -34.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -402.706894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.706894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.706894 (E_RNA) where: Base-Base interactions energy: -284.258 where: short stacking energy: -129.850 Base-Backbone interact. energy: -1.200 local terms energy: -117.249011 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -142.509124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.509124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.509124 (E_RNA) where: Base-Base interactions energy: -48.137 where: short stacking energy: -46.592 Base-Backbone interact. energy: -0.264 local terms energy: -94.107699 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -0.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -302.649417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.649417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.649417 (E_RNA) where: Base-Base interactions energy: -194.109 where: short stacking energy: -107.065 Base-Backbone interact. energy: -0.126 local terms energy: -108.414395 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -538.362768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.362768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.362768 (E_RNA) where: Base-Base interactions energy: -382.069 where: short stacking energy: -157.213 Base-Backbone interact. energy: -0.114 local terms energy: -156.179830 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -44.030 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: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -515.717327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.717327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.717327 (E_RNA) where: Base-Base interactions energy: -368.352 where: short stacking energy: -150.212 Base-Backbone interact. energy: -0.832 local terms energy: -146.532858 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -40.892 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: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -480.482598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.482598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.482598 (E_RNA) where: Base-Base interactions energy: -335.694 where: short stacking energy: -137.911 Base-Backbone interact. energy: 0.607 local terms energy: -145.395426 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -32.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -473.000102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.000102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.000102 (E_RNA) where: Base-Base interactions energy: -331.869 where: short stacking energy: -134.314 Base-Backbone interact. energy: -0.485 local terms energy: -140.646747 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -32.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -448.466306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.466306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.466306 (E_RNA) where: Base-Base interactions energy: -301.879 where: short stacking energy: -136.237 Base-Backbone interact. energy: -0.078 local terms energy: -146.509235 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -36.584 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: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -389.360141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.360141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.360141 (E_RNA) where: Base-Base interactions energy: -251.713 where: short stacking energy: -128.710 Base-Backbone interact. energy: -0.156 local terms energy: -137.491093 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -411.606239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.606239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.606239 (E_RNA) where: Base-Base interactions energy: -267.195 where: short stacking energy: -109.136 Base-Backbone interact. energy: -0.247 local terms energy: -144.164119 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -38.639 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: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -366.249886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.249886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.249886 (E_RNA) where: Base-Base interactions energy: -246.993 where: short stacking energy: -120.037 Base-Backbone interact. energy: -0.250 local terms energy: -119.006977 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -296.017180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.017180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.017180 (E_RNA) where: Base-Base interactions energy: -187.563 where: short stacking energy: -82.368 Base-Backbone interact. energy: -1.077 local terms energy: -107.377266 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -14.913 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: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -150.535414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.535414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.535414 (E_RNA) where: Base-Base interactions energy: -64.405 where: short stacking energy: -54.257 Base-Backbone interact. energy: 0.911 local terms energy: -87.042402 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -4.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -535.681202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.681202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.681202 (E_RNA) where: Base-Base interactions energy: -380.327 where: short stacking energy: -149.800 Base-Backbone interact. energy: -0.629 local terms energy: -154.724636 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -508.080611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.080611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.080611 (E_RNA) where: Base-Base interactions energy: -357.154 where: short stacking energy: -144.285 Base-Backbone interact. energy: -0.087 local terms energy: -150.839395 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -482.565976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.565976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.565976 (E_RNA) where: Base-Base interactions energy: -335.776 where: short stacking energy: -142.637 Base-Backbone interact. energy: 0.852 local terms energy: -147.642384 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -472.241165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.241165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.241165 (E_RNA) where: Base-Base interactions energy: -326.152 where: short stacking energy: -134.981 Base-Backbone interact. energy: -0.076 local terms energy: -146.013242 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -452.451725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.451725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.451725 (E_RNA) where: Base-Base interactions energy: -313.466 where: short stacking energy: -149.919 Base-Backbone interact. energy: -0.030 local terms energy: -138.955664 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -404.418202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.418202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.418202 (E_RNA) where: Base-Base interactions energy: -276.314 where: short stacking energy: -119.845 Base-Backbone interact. energy: 0.124 local terms energy: -128.227449 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -26.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -383.058282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.058282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.058282 (E_RNA) where: Base-Base interactions energy: -254.448 where: short stacking energy: -123.633 Base-Backbone interact. energy: 0.254 local terms energy: -128.864257 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -34.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -383.170491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.170491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.170491 (E_RNA) where: Base-Base interactions energy: -238.310 where: short stacking energy: -127.218 Base-Backbone interact. energy: -0.022 local terms energy: -144.838796 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -35.142 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: 397 Temperature: 1.300000 Total energy: -302.921530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.921530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.921530 (E_RNA) where: Base-Base interactions energy: -193.848 where: short stacking energy: -87.703 Base-Backbone interact. energy: -0.452 local terms energy: -108.621682 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -16.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -149.561854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.561854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.561854 (E_RNA) where: Base-Base interactions energy: -54.393 where: short stacking energy: -54.503 Base-Backbone interact. energy: 0.093 local terms energy: -95.262199 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -5.049 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: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -537.805656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.805656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.805656 (E_RNA) where: Base-Base interactions energy: -387.981 where: short stacking energy: -162.513 Base-Backbone interact. energy: -0.655 local terms energy: -149.169726 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -521.519073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.519073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.519073 (E_RNA) where: Base-Base interactions energy: -359.091 where: short stacking energy: -151.249 Base-Backbone interact. energy: -0.152 local terms energy: -162.276029 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -487.029933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.029933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.029933 (E_RNA) where: Base-Base interactions energy: -330.516 where: short stacking energy: -141.345 Base-Backbone interact. energy: 0.801 local terms energy: -157.315511 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -465.408956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.408956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.408956 (E_RNA) where: Base-Base interactions energy: -318.889 where: short stacking energy: -138.803 Base-Backbone interact. energy: 0.281 local terms energy: -146.801278 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -31.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -456.368018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.368018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.368018 (E_RNA) where: Base-Base interactions energy: -320.679 where: short stacking energy: -137.843 Base-Backbone interact. energy: -0.308 local terms energy: -135.380902 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -390.569683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.569683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.569683 (E_RNA) where: Base-Base interactions energy: -259.463 where: short stacking energy: -131.152 Base-Backbone interact. energy: -0.120 local terms energy: -130.986543 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -382.765731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.765731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.765731 (E_RNA) where: Base-Base interactions energy: -255.691 where: short stacking energy: -118.147 Base-Backbone interact. energy: -0.033 local terms energy: -127.042164 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -28.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -393.699840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.699840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.699840 (E_RNA) where: Base-Base interactions energy: -277.052 where: short stacking energy: -119.454 Base-Backbone interact. energy: 6.114 local terms energy: -122.761812 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -26.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -296.826600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.826600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.826600 (E_RNA) where: Base-Base interactions energy: -181.178 where: short stacking energy: -94.445 Base-Backbone interact. energy: -0.346 local terms energy: -115.302732 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -23.053 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: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -167.596038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.596038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.596038 (E_RNA) where: Base-Base interactions energy: -61.246 where: short stacking energy: -50.855 Base-Backbone interact. energy: 0.053 local terms energy: -106.403115 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -5.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -545.008180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.008180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.008180 (E_RNA) where: Base-Base interactions energy: -382.201 where: short stacking energy: -157.292 Base-Backbone interact. energy: -0.116 local terms energy: -162.691121 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -530.280019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.280019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.280019 (E_RNA) where: Base-Base interactions energy: -374.918 where: short stacking energy: -163.188 Base-Backbone interact. energy: -1.547 local terms energy: -153.815353 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -485.157152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.157152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.157152 (E_RNA) where: Base-Base interactions energy: -333.106 where: short stacking energy: -141.953 Base-Backbone interact. energy: -0.872 local terms energy: -151.178513 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -436.860127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.860127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.860127 (E_RNA) where: Base-Base interactions energy: -302.943 where: short stacking energy: -125.607 Base-Backbone interact. energy: -0.198 local terms energy: -133.719175 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -23.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -451.755372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.755372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.755372 (E_RNA) where: Base-Base interactions energy: -311.587 where: short stacking energy: -119.775 Base-Backbone interact. energy: -0.182 local terms energy: -139.986302 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -29.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -392.195878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.195878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.195878 (E_RNA) where: Base-Base interactions energy: -248.738 where: short stacking energy: -122.781 Base-Backbone interact. energy: -0.066 local terms energy: -143.392475 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -38.301 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: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -387.065868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.065868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.065868 (E_RNA) where: Base-Base interactions energy: -257.366 where: short stacking energy: -113.361 Base-Backbone interact. energy: -0.659 local terms energy: -129.040789 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -30.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -389.930023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.930023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.930023 (E_RNA) where: Base-Base interactions energy: -284.067 where: short stacking energy: -117.162 Base-Backbone interact. energy: 5.431 local terms energy: -111.294075 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -21.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -298.757461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.757461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.757461 (E_RNA) where: Base-Base interactions energy: -181.976 where: short stacking energy: -84.061 Base-Backbone interact. energy: 2.065 local terms energy: -118.846006 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -12.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -145.220307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.220307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.220307 (E_RNA) where: Base-Base interactions energy: -45.751 where: short stacking energy: -40.625 Base-Backbone interact. energy: -0.246 local terms energy: -99.223187 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -3.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -544.723896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.723896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.723896 (E_RNA) where: Base-Base interactions energy: -380.684 where: short stacking energy: -153.182 Base-Backbone interact. energy: -0.218 local terms energy: -163.821228 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -523.878617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.878617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.878617 (E_RNA) where: Base-Base interactions energy: -359.103 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.383 local terms energy: -164.392624 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -24.397 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: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -488.210130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.210130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.210130 (E_RNA) where: Base-Base interactions energy: -349.961 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.107 local terms energy: -138.141393 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -471.798311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.798311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.798311 (E_RNA) where: Base-Base interactions energy: -324.762 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.054 local terms energy: -146.981415 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -36.147 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: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -457.266263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.266263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.266263 (E_RNA) where: Base-Base interactions energy: -317.309 where: short stacking energy: -140.956 Base-Backbone interact. energy: -0.872 local terms energy: -139.085269 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -35.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -397.874433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.874433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.874433 (E_RNA) where: Base-Base interactions energy: -256.869 where: short stacking energy: -125.363 Base-Backbone interact. energy: 2.103 local terms energy: -143.108644 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -37.525 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: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -388.252287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.252287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.252287 (E_RNA) where: Base-Base interactions energy: -246.261 where: short stacking energy: -111.649 Base-Backbone interact. energy: 0.566 local terms energy: -142.557752 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -37.074 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: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -404.377304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.377304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.377304 (E_RNA) where: Base-Base interactions energy: -280.949 where: short stacking energy: -134.194 Base-Backbone interact. energy: -0.372 local terms energy: -123.056832 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -307.496526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.496526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.496526 (E_RNA) where: Base-Base interactions energy: -204.901 where: short stacking energy: -96.384 Base-Backbone interact. energy: 0.633 local terms energy: -103.228016 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -142.830015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.830015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.830015 (E_RNA) where: Base-Base interactions energy: -58.073 where: short stacking energy: -57.789 Base-Backbone interact. energy: -0.205 local terms energy: -84.552566 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -8.132 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -8.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -554.512488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.512488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.512488 (E_RNA) where: Base-Base interactions energy: -393.484 where: short stacking energy: -155.984 Base-Backbone interact. energy: -0.313 local terms energy: -160.714929 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -44.428 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: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -505.911129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.911129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.911129 (E_RNA) where: Base-Base interactions energy: -344.370 where: short stacking energy: -145.075 Base-Backbone interact. energy: -0.664 local terms energy: -160.877641 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -490.495261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.495261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.495261 (E_RNA) where: Base-Base interactions energy: -338.703 where: short stacking energy: -152.997 Base-Backbone interact. energy: -0.199 local terms energy: -151.592835 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -38.162 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: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -447.006277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.006277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.006277 (E_RNA) where: Base-Base interactions energy: -318.458 where: short stacking energy: -129.896 Base-Backbone interact. energy: 1.122 local terms energy: -129.670263 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -437.644201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.644201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.644201 (E_RNA) where: Base-Base interactions energy: -310.960 where: short stacking energy: -126.539 Base-Backbone interact. energy: 0.946 local terms energy: -127.629281 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -31.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -411.958762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.958762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.958762 (E_RNA) where: Base-Base interactions energy: -274.406 where: short stacking energy: -106.992 Base-Backbone interact. energy: -0.123 local terms energy: -137.429425 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -30.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -380.406794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.406794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.406794 (E_RNA) where: Base-Base interactions energy: -246.948 where: short stacking energy: -124.963 Base-Backbone interact. energy: -0.286 local terms energy: -133.172423 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -37.639 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: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -302.523471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.523471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.523471 (E_RNA) where: Base-Base interactions energy: -181.467 where: short stacking energy: -83.333 Base-Backbone interact. energy: -0.444 local terms energy: -120.612403 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -13.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -357.795404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.795404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.795404 (E_RNA) where: Base-Base interactions energy: -231.241 where: short stacking energy: -107.976 Base-Backbone interact. energy: -0.542 local terms energy: -126.012469 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -135.285015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.285015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.285015 (E_RNA) where: Base-Base interactions energy: -35.589 where: short stacking energy: -35.789 Base-Backbone interact. energy: -0.425 local terms energy: -99.270414 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: 3.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -545.074115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.074115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.074115 (E_RNA) where: Base-Base interactions energy: -370.350 where: short stacking energy: -160.746 Base-Backbone interact. energy: -0.911 local terms energy: -173.812859 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -45.722 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: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -504.457450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.457450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.457450 (E_RNA) where: Base-Base interactions energy: -349.035 where: short stacking energy: -154.814 Base-Backbone interact. energy: -0.149 local terms energy: -155.274200 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -490.200269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.200269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.200269 (E_RNA) where: Base-Base interactions energy: -351.377 where: short stacking energy: -150.572 Base-Backbone interact. energy: -0.526 local terms energy: -138.297701 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -34.884 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: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -465.351111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.351111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.351111 (E_RNA) where: Base-Base interactions energy: -334.621 where: short stacking energy: -135.878 Base-Backbone interact. energy: -0.155 local terms energy: -130.574902 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -436.789096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.789096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.789096 (E_RNA) where: Base-Base interactions energy: -287.565 where: short stacking energy: -133.252 Base-Backbone interact. energy: -0.186 local terms energy: -149.037938 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -440.255373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.255373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.255373 (E_RNA) where: Base-Base interactions energy: -306.584 where: short stacking energy: -128.217 Base-Backbone interact. energy: -0.088 local terms energy: -133.583344 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -28.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -387.718100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.718100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.718100 (E_RNA) where: Base-Base interactions energy: -255.273 where: short stacking energy: -119.134 Base-Backbone interact. energy: -0.095 local terms energy: -132.350453 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -320.102841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.102841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.102841 (E_RNA) where: Base-Base interactions energy: -194.960 where: short stacking energy: -100.907 Base-Backbone interact. energy: 0.694 local terms energy: -125.836996 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -17.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -350.904167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.904167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.904167 (E_RNA) where: Base-Base interactions energy: -240.534 where: short stacking energy: -103.235 Base-Backbone interact. energy: 1.024 local terms energy: -111.394158 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -26.558 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: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -146.056412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.056412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.056412 (E_RNA) where: Base-Base interactions energy: -64.872 where: short stacking energy: -46.197 Base-Backbone interact. energy: -1.463 local terms energy: -79.721440 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -5.201 tors. eta vs tors. theta energy: -0.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -546.165150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.165150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.165150 (E_RNA) where: Base-Base interactions energy: -376.512 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.187 local terms energy: -169.465826 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -494.635907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.635907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.635907 (E_RNA) where: Base-Base interactions energy: -344.589 where: short stacking energy: -150.969 Base-Backbone interact. energy: -0.619 local terms energy: -149.428007 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -488.763169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.763169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.763169 (E_RNA) where: Base-Base interactions energy: -341.775 where: short stacking energy: -137.800 Base-Backbone interact. energy: 0.041 local terms energy: -147.028479 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -463.435538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.435538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.435538 (E_RNA) where: Base-Base interactions energy: -311.364 where: short stacking energy: -120.496 Base-Backbone interact. energy: -0.489 local terms energy: -151.582759 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -437.485354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.485354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.485354 (E_RNA) where: Base-Base interactions energy: -290.936 where: short stacking energy: -135.147 Base-Backbone interact. energy: -0.047 local terms energy: -146.503000 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -442.996474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.996474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.996474 (E_RNA) where: Base-Base interactions energy: -316.599 where: short stacking energy: -132.436 Base-Backbone interact. energy: -1.181 local terms energy: -125.216775 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -386.342077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.342077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.342077 (E_RNA) where: Base-Base interactions energy: -253.121 where: short stacking energy: -123.748 Base-Backbone interact. energy: -0.403 local terms energy: -132.818757 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -390.300815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.300815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.300815 (E_RNA) where: Base-Base interactions energy: -266.187 where: short stacking energy: -124.746 Base-Backbone interact. energy: -0.968 local terms energy: -123.146173 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -288.903351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.903351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.903351 (E_RNA) where: Base-Base interactions energy: -190.476 where: short stacking energy: -87.318 Base-Backbone interact. energy: -0.522 local terms energy: -97.904739 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -12.725 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: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -154.300120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.300120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.300120 (E_RNA) where: Base-Base interactions energy: -66.174 where: short stacking energy: -51.335 Base-Backbone interact. energy: -0.332 local terms energy: -87.794617 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -0.376 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: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -547.951171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.951171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.951171 (E_RNA) where: Base-Base interactions energy: -384.611 where: short stacking energy: -151.683 Base-Backbone interact. energy: -0.473 local terms energy: -162.867073 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -489.048983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.048983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.048983 (E_RNA) where: Base-Base interactions energy: -341.464 where: short stacking energy: -153.358 Base-Backbone interact. energy: -0.104 local terms energy: -147.480914 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -41.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -496.369989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.369989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.369989 (E_RNA) where: Base-Base interactions energy: -346.619 where: short stacking energy: -146.891 Base-Backbone interact. energy: -1.050 local terms energy: -148.701618 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -39.114 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: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -474.790622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.790622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.790622 (E_RNA) where: Base-Base interactions energy: -332.170 where: short stacking energy: -144.568 Base-Backbone interact. energy: -0.653 local terms energy: -141.967844 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -35.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -442.880653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.880653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.880653 (E_RNA) where: Base-Base interactions energy: -301.712 where: short stacking energy: -125.181 Base-Backbone interact. energy: -1.387 local terms energy: -139.781680 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -19.468 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: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -422.506696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.506696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.506696 (E_RNA) where: Base-Base interactions energy: -289.602 where: short stacking energy: -124.905 Base-Backbone interact. energy: -0.637 local terms energy: -132.267942 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -13.164 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: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -423.462800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.462800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.462800 (E_RNA) where: Base-Base interactions energy: -282.943 where: short stacking energy: -126.376 Base-Backbone interact. energy: -0.017 local terms energy: -140.502589 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -38.981 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: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -362.185295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.185295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.185295 (E_RNA) where: Base-Base interactions energy: -234.160 where: short stacking energy: -113.080 Base-Backbone interact. energy: -0.045 local terms energy: -127.980830 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -28.870 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: 404 Temperature: 1.300000 Total energy: -304.564122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.564122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.564122 (E_RNA) where: Base-Base interactions energy: -187.590 where: short stacking energy: -94.308 Base-Backbone interact. energy: -0.570 local terms energy: -116.404219 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -16.687 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: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -144.625759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.625759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.625759 (E_RNA) where: Base-Base interactions energy: -54.093 where: short stacking energy: -54.093 Base-Backbone interact. energy: 0.693 local terms energy: -91.225419 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -1.345 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: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -546.422882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.422882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.422882 (E_RNA) where: Base-Base interactions energy: -387.725 where: short stacking energy: -155.661 Base-Backbone interact. energy: -0.194 local terms energy: -158.503989 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -499.977443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.977443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.977443 (E_RNA) where: Base-Base interactions energy: -354.271 where: short stacking energy: -159.674 Base-Backbone interact. energy: -0.216 local terms energy: -145.490164 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -44.102 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: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -511.375850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.375850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.375850 (E_RNA) where: Base-Base interactions energy: -345.784 where: short stacking energy: -150.562 Base-Backbone interact. energy: -0.482 local terms energy: -165.109962 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -478.277655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.277655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.277655 (E_RNA) where: Base-Base interactions energy: -323.264 where: short stacking energy: -145.555 Base-Backbone interact. energy: -1.053 local terms energy: -153.961191 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -456.465864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.465864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.465864 (E_RNA) where: Base-Base interactions energy: -304.940 where: short stacking energy: -127.005 Base-Backbone interact. energy: -0.294 local terms energy: -151.231901 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -432.516421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.516421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.516421 (E_RNA) where: Base-Base interactions energy: -303.577 where: short stacking energy: -129.970 Base-Backbone interact. energy: -0.224 local terms energy: -128.715605 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -32.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -432.530322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.530322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.530322 (E_RNA) where: Base-Base interactions energy: -298.775 where: short stacking energy: -124.996 Base-Backbone interact. energy: -0.145 local terms energy: -133.609583 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -32.913 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: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -366.971391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.971391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.971391 (E_RNA) where: Base-Base interactions energy: -244.278 where: short stacking energy: -107.917 Base-Backbone interact. energy: -0.039 local terms energy: -122.654570 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -308.543569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.543569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.543569 (E_RNA) where: Base-Base interactions energy: -197.113 where: short stacking energy: -86.325 Base-Backbone interact. energy: -0.288 local terms energy: -111.142849 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -13.691 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: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -143.820598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.820598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.820598 (E_RNA) where: Base-Base interactions energy: -52.097 where: short stacking energy: -47.306 Base-Backbone interact. energy: -0.324 local terms energy: -91.399270 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: 0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -539.326820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.326820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.326820 (E_RNA) where: Base-Base interactions energy: -379.020 where: short stacking energy: -159.166 Base-Backbone interact. energy: -0.221 local terms energy: -160.085545 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -508.570986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.570986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.570986 (E_RNA) where: Base-Base interactions energy: -343.389 where: short stacking energy: -142.666 Base-Backbone interact. energy: -0.011 local terms energy: -165.171268 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -41.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -499.769565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.769565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.769565 (E_RNA) where: Base-Base interactions energy: -346.151 where: short stacking energy: -147.219 Base-Backbone interact. energy: 0.634 local terms energy: -154.252386 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -42.905 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: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -470.665841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.665841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.665841 (E_RNA) where: Base-Base interactions energy: -324.966 where: short stacking energy: -139.047 Base-Backbone interact. energy: -0.032 local terms energy: -145.668587 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -40.925 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: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -451.925809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.925809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.925809 (E_RNA) where: Base-Base interactions energy: -304.056 where: short stacking energy: -149.790 Base-Backbone interact. energy: -0.298 local terms energy: -147.571549 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -440.986115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.986115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.986115 (E_RNA) where: Base-Base interactions energy: -313.394 where: short stacking energy: -132.125 Base-Backbone interact. energy: -0.119 local terms energy: -127.473192 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -416.462727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.462727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.462727 (E_RNA) where: Base-Base interactions energy: -287.217 where: short stacking energy: -116.101 Base-Backbone interact. energy: 0.280 local terms energy: -129.525773 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -28.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -350.052965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.052965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.052965 (E_RNA) where: Base-Base interactions energy: -222.514 where: short stacking energy: -109.964 Base-Backbone interact. energy: -0.377 local terms energy: -127.161766 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -28.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -317.248167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.248167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.248167 (E_RNA) where: Base-Base interactions energy: -208.577 where: short stacking energy: -99.380 Base-Backbone interact. energy: -0.144 local terms energy: -108.527381 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -22.978 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: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -167.785319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.785319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.785319 (E_RNA) where: Base-Base interactions energy: -66.964 where: short stacking energy: -51.503 Base-Backbone interact. energy: 0.773 local terms energy: -101.594564 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -4.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -554.823092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.823092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.823092 (E_RNA) where: Base-Base interactions energy: -384.830 where: short stacking energy: -170.524 Base-Backbone interact. energy: -0.046 local terms energy: -169.947090 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -509.191039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.191039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.191039 (E_RNA) where: Base-Base interactions energy: -346.067 where: short stacking energy: -159.981 Base-Backbone interact. energy: 0.141 local terms energy: -163.265174 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -496.437841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.437841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.437841 (E_RNA) where: Base-Base interactions energy: -332.937 where: short stacking energy: -156.254 Base-Backbone interact. energy: -0.006 local terms energy: -163.495387 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -463.574921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.574921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.574921 (E_RNA) where: Base-Base interactions energy: -303.937 where: short stacking energy: -127.273 Base-Backbone interact. energy: -0.738 local terms energy: -158.900076 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -449.820621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.820621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.820621 (E_RNA) where: Base-Base interactions energy: -299.715 where: short stacking energy: -143.809 Base-Backbone interact. energy: -0.001 local terms energy: -150.104190 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -431.043092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.043092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.043092 (E_RNA) where: Base-Base interactions energy: -303.037 where: short stacking energy: -130.171 Base-Backbone interact. energy: -0.316 local terms energy: -127.690271 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -27.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -425.847915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.847915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.847915 (E_RNA) where: Base-Base interactions energy: -290.259 where: short stacking energy: -124.110 Base-Backbone interact. energy: -0.031 local terms energy: -135.557928 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -366.112237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.112237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.112237 (E_RNA) where: Base-Base interactions energy: -246.054 where: short stacking energy: -128.713 Base-Backbone interact. energy: -0.635 local terms energy: -119.422501 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -27.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -314.394775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.394775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.394775 (E_RNA) where: Base-Base interactions energy: -199.774 where: short stacking energy: -93.522 Base-Backbone interact. energy: 0.738 local terms energy: -115.358591 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -21.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -147.573552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.573552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.573552 (E_RNA) where: Base-Base interactions energy: -55.977 where: short stacking energy: -52.593 Base-Backbone interact. energy: -0.122 local terms energy: -91.475152 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -1.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -557.482268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.482268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.482268 (E_RNA) where: Base-Base interactions energy: -390.275 where: short stacking energy: -158.372 Base-Backbone interact. energy: -1.027 local terms energy: -166.180441 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -502.817734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.817734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.817734 (E_RNA) where: Base-Base interactions energy: -341.155 where: short stacking energy: -134.834 Base-Backbone interact. energy: -0.839 local terms energy: -160.824215 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -476.090606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.090606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.090606 (E_RNA) where: Base-Base interactions energy: -325.746 where: short stacking energy: -134.644 Base-Backbone interact. energy: 1.148 local terms energy: -151.492369 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -37.913 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: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -478.132288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.132288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.132288 (E_RNA) where: Base-Base interactions energy: -325.630 where: short stacking energy: -137.798 Base-Backbone interact. energy: -0.118 local terms energy: -152.384253 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -433.462155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.462155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.462155 (E_RNA) where: Base-Base interactions energy: -293.672 where: short stacking energy: -122.416 Base-Backbone interact. energy: -0.860 local terms energy: -138.930680 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -26.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -440.494188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.494188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.494188 (E_RNA) where: Base-Base interactions energy: -288.015 where: short stacking energy: -140.706 Base-Backbone interact. energy: 0.507 local terms energy: -152.986404 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -46.634 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: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -440.964249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.964249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.964249 (E_RNA) where: Base-Base interactions energy: -303.135 where: short stacking energy: -131.202 Base-Backbone interact. energy: -0.128 local terms energy: -137.701548 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -31.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -380.228864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.228864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.228864 (E_RNA) where: Base-Base interactions energy: -245.567 where: short stacking energy: -121.817 Base-Backbone interact. energy: -0.172 local terms energy: -134.489911 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -288.862475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.862475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.862475 (E_RNA) where: Base-Base interactions energy: -196.777 where: short stacking energy: -83.784 Base-Backbone interact. energy: 0.354 local terms energy: -92.439244 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -9.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -155.684498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.684498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.684498 (E_RNA) where: Base-Base interactions energy: -68.407 where: short stacking energy: -45.664 Base-Backbone interact. energy: 1.047 local terms energy: -88.324063 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -3.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -544.846680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.846680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.846680 (E_RNA) where: Base-Base interactions energy: -377.295 where: short stacking energy: -146.101 Base-Backbone interact. energy: -0.168 local terms energy: -167.384129 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -46.858 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: 409 Temperature: 0.950000 Total energy: -511.091986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.091986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.091986 (E_RNA) where: Base-Base interactions energy: -357.152 where: short stacking energy: -154.583 Base-Backbone interact. energy: -0.536 local terms energy: -153.404239 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -471.686431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.686431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.686431 (E_RNA) where: Base-Base interactions energy: -323.050 where: short stacking energy: -141.052 Base-Backbone interact. energy: -0.609 local terms energy: -148.026740 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -476.126783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.126783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.126783 (E_RNA) where: Base-Base interactions energy: -323.091 where: short stacking energy: -149.314 Base-Backbone interact. energy: -0.650 local terms energy: -152.385479 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -433.563397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.563397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.563397 (E_RNA) where: Base-Base interactions energy: -307.403 where: short stacking energy: -136.231 Base-Backbone interact. energy: -0.176 local terms energy: -125.984653 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -31.997 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: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -464.735758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.735758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.735758 (E_RNA) where: Base-Base interactions energy: -316.361 where: short stacking energy: -147.132 Base-Backbone interact. energy: -0.020 local terms energy: -148.354284 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -44.726 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: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -427.050102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.050102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.050102 (E_RNA) where: Base-Base interactions energy: -293.492 where: short stacking energy: -139.049 Base-Backbone interact. energy: -0.433 local terms energy: -133.125760 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -308.968489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.968489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.968489 (E_RNA) where: Base-Base interactions energy: -192.712 where: short stacking energy: -99.693 Base-Backbone interact. energy: -0.221 local terms energy: -116.035321 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -22.313 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: 409 Temperature: 1.300000 Total energy: -284.191876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.191876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.191876 (E_RNA) where: Base-Base interactions energy: -179.687 where: short stacking energy: -81.542 Base-Backbone interact. energy: 0.482 local terms energy: -104.986750 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -8.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -144.845239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.845239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.845239 (E_RNA) where: Base-Base interactions energy: -49.010 where: short stacking energy: -43.124 Base-Backbone interact. energy: 0.014 local terms energy: -95.849747 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -6.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -542.149428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.149428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.149428 (E_RNA) where: Base-Base interactions energy: -382.201 where: short stacking energy: -154.591 Base-Backbone interact. energy: -0.170 local terms energy: -159.778165 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -510.561108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.561108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.561108 (E_RNA) where: Base-Base interactions energy: -353.262 where: short stacking energy: -158.960 Base-Backbone interact. energy: -0.382 local terms energy: -156.917999 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -483.310300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.310300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.310300 (E_RNA) where: Base-Base interactions energy: -335.315 where: short stacking energy: -142.711 Base-Backbone interact. energy: -1.548 local terms energy: -146.447218 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -472.334824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.334824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.334824 (E_RNA) where: Base-Base interactions energy: -331.820 where: short stacking energy: -132.358 Base-Backbone interact. energy: -0.618 local terms energy: -139.896768 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -483.780190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.780190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.780190 (E_RNA) where: Base-Base interactions energy: -334.952 where: short stacking energy: -147.900 Base-Backbone interact. energy: -0.522 local terms energy: -148.306047 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -42.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -445.748176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.748176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.748176 (E_RNA) where: Base-Base interactions energy: -306.535 where: short stacking energy: -144.345 Base-Backbone interact. energy: 0.357 local terms energy: -139.570236 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -31.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -434.991597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.991597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.991597 (E_RNA) where: Base-Base interactions energy: -293.982 where: short stacking energy: -136.193 Base-Backbone interact. energy: -0.912 local terms energy: -140.097736 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -317.315451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.315451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.315451 (E_RNA) where: Base-Base interactions energy: -190.979 where: short stacking energy: -98.253 Base-Backbone interact. energy: -0.122 local terms energy: -126.214287 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -331.915081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.915081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.915081 (E_RNA) where: Base-Base interactions energy: -218.737 where: short stacking energy: -93.524 Base-Backbone interact. energy: -0.379 local terms energy: -112.798757 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -18.450 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: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -151.408615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.408615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.408615 (E_RNA) where: Base-Base interactions energy: -73.927 where: short stacking energy: -49.333 Base-Backbone interact. energy: 0.643 local terms energy: -78.124383 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: 2.444 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: 411 Temperature: 0.900000 Total energy: -551.839615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.839615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.839615 (E_RNA) where: Base-Base interactions energy: -387.853 where: short stacking energy: -166.566 Base-Backbone interact. energy: -1.031 local terms energy: -162.955553 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -49.570 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: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -496.249969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.249969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.249969 (E_RNA) where: Base-Base interactions energy: -335.820 where: short stacking energy: -157.541 Base-Backbone interact. energy: -0.362 local terms energy: -160.068653 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -509.354468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.354468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.354468 (E_RNA) where: Base-Base interactions energy: -353.551 where: short stacking energy: -149.692 Base-Backbone interact. energy: -0.018 local terms energy: -155.784812 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -481.685761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.685761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.685761 (E_RNA) where: Base-Base interactions energy: -322.716 where: short stacking energy: -151.369 Base-Backbone interact. energy: -0.392 local terms energy: -158.577727 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -465.993747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.993747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.993747 (E_RNA) where: Base-Base interactions energy: -317.478 where: short stacking energy: -128.724 Base-Backbone interact. energy: 0.652 local terms energy: -149.167592 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -34.668 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: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -439.485469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.485469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.485469 (E_RNA) where: Base-Base interactions energy: -307.461 where: short stacking energy: -135.670 Base-Backbone interact. energy: -0.742 local terms energy: -131.282292 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -31.432 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: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -440.146766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.146766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.146766 (E_RNA) where: Base-Base interactions energy: -299.320 where: short stacking energy: -128.872 Base-Backbone interact. energy: 0.696 local terms energy: -141.523042 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -352.879146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.879146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.879146 (E_RNA) where: Base-Base interactions energy: -234.655 where: short stacking energy: -101.052 Base-Backbone interact. energy: -0.220 local terms energy: -118.004426 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -13.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -313.535702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.535702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.535702 (E_RNA) where: Base-Base interactions energy: -189.127 where: short stacking energy: -87.469 Base-Backbone interact. energy: -0.255 local terms energy: -124.153308 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -24.175 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: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -182.658153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.658153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.658153 (E_RNA) where: Base-Base interactions energy: -101.661 where: short stacking energy: -57.448 Base-Backbone interact. energy: -0.556 local terms energy: -80.441517 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -3.697 tors. eta vs tors. theta energy: 0.299 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: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -534.889719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.889719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.889719 (E_RNA) where: Base-Base interactions energy: -366.529 where: short stacking energy: -159.256 Base-Backbone interact. energy: -0.074 local terms energy: -168.286035 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -499.888298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.888298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.888298 (E_RNA) where: Base-Base interactions energy: -342.506 where: short stacking energy: -163.045 Base-Backbone interact. energy: -0.600 local terms energy: -156.782117 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -504.793648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.793648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.793648 (E_RNA) where: Base-Base interactions energy: -350.256 where: short stacking energy: -145.716 Base-Backbone interact. energy: -0.470 local terms energy: -154.067602 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -41.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -481.993649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.993649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.993649 (E_RNA) where: Base-Base interactions energy: -328.842 where: short stacking energy: -152.035 Base-Backbone interact. energy: -0.612 local terms energy: -152.540319 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -45.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -428.646874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.646874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.646874 (E_RNA) where: Base-Base interactions energy: -300.705 where: short stacking energy: -117.565 Base-Backbone interact. energy: -0.024 local terms energy: -127.918159 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -27.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -450.360244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.360244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.360244 (E_RNA) where: Base-Base interactions energy: -305.311 where: short stacking energy: -133.833 Base-Backbone interact. energy: -0.803 local terms energy: -144.246109 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -35.607 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: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -370.949470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.949470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.949470 (E_RNA) where: Base-Base interactions energy: -244.633 where: short stacking energy: -98.372 Base-Backbone interact. energy: -1.478 local terms energy: -124.837981 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -17.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -402.861674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.861674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.861674 (E_RNA) where: Base-Base interactions energy: -283.977 where: short stacking energy: -112.349 Base-Backbone interact. energy: -0.569 local terms energy: -118.315387 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -28.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -282.557374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.557374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.557374 (E_RNA) where: Base-Base interactions energy: -179.682 where: short stacking energy: -99.954 Base-Backbone interact. energy: -0.136 local terms energy: -102.739703 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -14.295 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -23.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -168.690227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.690227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.690227 (E_RNA) where: Base-Base interactions energy: -75.904 where: short stacking energy: -63.027 Base-Backbone interact. energy: -0.857 local terms energy: -91.930020 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -6.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -545.201430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.201430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.201430 (E_RNA) where: Base-Base interactions energy: -385.390 where: short stacking energy: -161.043 Base-Backbone interact. energy: -0.264 local terms energy: -159.547659 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -45.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -496.973582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.973582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.973582 (E_RNA) where: Base-Base interactions energy: -351.056 where: short stacking energy: -153.204 Base-Backbone interact. energy: -0.549 local terms energy: -145.368735 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -494.394259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.394259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.394259 (E_RNA) where: Base-Base interactions energy: -335.322 where: short stacking energy: -157.437 Base-Backbone interact. energy: -0.124 local terms energy: -158.948385 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -451.170198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.170198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.170198 (E_RNA) where: Base-Base interactions energy: -320.639 where: short stacking energy: -136.470 Base-Backbone interact. energy: -0.271 local terms energy: -130.260066 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -34.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -477.938477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.938477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.938477 (E_RNA) where: Base-Base interactions energy: -331.051 where: short stacking energy: -159.989 Base-Backbone interact. energy: -0.136 local terms energy: -146.751413 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -434.039767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.039767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.039767 (E_RNA) where: Base-Base interactions energy: -308.442 where: short stacking energy: -129.946 Base-Backbone interact. energy: 0.256 local terms energy: -125.853582 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -392.716279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.716279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.716279 (E_RNA) where: Base-Base interactions energy: -255.715 where: short stacking energy: -122.703 Base-Backbone interact. energy: -0.633 local terms energy: -136.368510 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -385.901440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.901440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.901440 (E_RNA) where: Base-Base interactions energy: -260.570 where: short stacking energy: -118.669 Base-Backbone interact. energy: -0.355 local terms energy: -124.975893 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -31.334 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: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -265.187337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.187337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.187337 (E_RNA) where: Base-Base interactions energy: -162.857 where: short stacking energy: -96.404 Base-Backbone interact. energy: -0.457 local terms energy: -101.873936 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -18.460 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: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -161.368179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.368179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.368179 (E_RNA) where: Base-Base interactions energy: -72.739 where: short stacking energy: -54.762 Base-Backbone interact. energy: 1.583 local terms energy: -90.212576 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -0.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -548.307163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.307163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.307163 (E_RNA) where: Base-Base interactions energy: -383.444 where: short stacking energy: -164.011 Base-Backbone interact. energy: -1.130 local terms energy: -163.732868 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -498.173791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.173791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.173791 (E_RNA) where: Base-Base interactions energy: -364.619 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.108 local terms energy: -133.446748 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -477.692609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.692609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.692609 (E_RNA) where: Base-Base interactions energy: -323.088 where: short stacking energy: -147.129 Base-Backbone interact. energy: -0.735 local terms energy: -153.870273 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -44.423 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: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -453.332999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.332999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.332999 (E_RNA) where: Base-Base interactions energy: -311.873 where: short stacking energy: -134.223 Base-Backbone interact. energy: -1.943 local terms energy: -139.517008 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -469.267127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.267127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.267127 (E_RNA) where: Base-Base interactions energy: -315.793 where: short stacking energy: -162.614 Base-Backbone interact. energy: -1.234 local terms energy: -152.240229 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -460.293113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.293113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.293113 (E_RNA) where: Base-Base interactions energy: -324.177 where: short stacking energy: -133.196 Base-Backbone interact. energy: -0.021 local terms energy: -136.095314 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -38.290 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: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -417.072137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.072137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.072137 (E_RNA) where: Base-Base interactions energy: -284.997 where: short stacking energy: -122.100 Base-Backbone interact. energy: -0.471 local terms energy: -131.603940 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -21.296 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: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -405.840784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.840784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.840784 (E_RNA) where: Base-Base interactions energy: -274.387 where: short stacking energy: -121.161 Base-Backbone interact. energy: -0.051 local terms energy: -131.402739 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -33.216 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: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -258.813682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.813682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.813682 (E_RNA) where: Base-Base interactions energy: -155.154 where: short stacking energy: -78.539 Base-Backbone interact. energy: -0.403 local terms energy: -103.256459 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -15.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -144.534832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.534832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.534832 (E_RNA) where: Base-Base interactions energy: -56.173 where: short stacking energy: -46.020 Base-Backbone interact. energy: -1.429 local terms energy: -86.932531 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -549.304068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.304068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.304068 (E_RNA) where: Base-Base interactions energy: -380.827 where: short stacking energy: -159.860 Base-Backbone interact. energy: -0.937 local terms energy: -167.539908 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -46.100 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: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -506.915500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.915500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.915500 (E_RNA) where: Base-Base interactions energy: -361.599 where: short stacking energy: -159.397 Base-Backbone interact. energy: -0.058 local terms energy: -145.258332 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -40.054 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: 415 Temperature: 1.000000 Total energy: -488.036001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.036001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.036001 (E_RNA) where: Base-Base interactions energy: -342.745 where: short stacking energy: -144.067 Base-Backbone interact. energy: -0.445 local terms energy: -144.845887 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -472.999911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.999911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.999911 (E_RNA) where: Base-Base interactions energy: -324.832 where: short stacking energy: -153.000 Base-Backbone interact. energy: 0.212 local terms energy: -148.379593 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -433.600986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.600986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.600986 (E_RNA) where: Base-Base interactions energy: -307.296 where: short stacking energy: -135.352 Base-Backbone interact. energy: -0.690 local terms energy: -125.614870 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -33.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -459.123054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.123054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.123054 (E_RNA) where: Base-Base interactions energy: -325.846 where: short stacking energy: -139.023 Base-Backbone interact. energy: -0.283 local terms energy: -132.994413 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -429.154027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.154027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.154027 (E_RNA) where: Base-Base interactions energy: -304.021 where: short stacking energy: -137.242 Base-Backbone interact. energy: -0.303 local terms energy: -124.830229 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -399.638792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.638792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.638792 (E_RNA) where: Base-Base interactions energy: -273.510 where: short stacking energy: -110.645 Base-Backbone interact. energy: -0.502 local terms energy: -125.626771 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -296.975320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.975320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.975320 (E_RNA) where: Base-Base interactions energy: -189.979 where: short stacking energy: -88.983 Base-Backbone interact. energy: -0.319 local terms energy: -106.678065 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -149.736900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.736900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.736900 (E_RNA) where: Base-Base interactions energy: -61.439 where: short stacking energy: -51.843 Base-Backbone interact. energy: 0.108 local terms energy: -88.405812 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: -7.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -549.938382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.938382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.938382 (E_RNA) where: Base-Base interactions energy: -395.687 where: short stacking energy: -160.204 Base-Backbone interact. energy: -0.306 local terms energy: -153.945185 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -506.468629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.468629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.468629 (E_RNA) where: Base-Base interactions energy: -349.778 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.378 local terms energy: -156.312629 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -43.134 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: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -494.001277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.001277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.001277 (E_RNA) where: Base-Base interactions energy: -341.277 where: short stacking energy: -163.247 Base-Backbone interact. energy: -0.457 local terms energy: -152.267426 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -15.326 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: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -476.125284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.125284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.125284 (E_RNA) where: Base-Base interactions energy: -333.939 where: short stacking energy: -154.265 Base-Backbone interact. energy: -0.899 local terms energy: -141.287579 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -443.057537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.057537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.057537 (E_RNA) where: Base-Base interactions energy: -296.986 where: short stacking energy: -130.335 Base-Backbone interact. energy: -0.621 local terms energy: -145.449924 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -433.685742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.685742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.685742 (E_RNA) where: Base-Base interactions energy: -303.085 where: short stacking energy: -128.018 Base-Backbone interact. energy: 0.503 local terms energy: -131.104159 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -28.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -424.376699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.376699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.376699 (E_RNA) where: Base-Base interactions energy: -284.235 where: short stacking energy: -128.708 Base-Backbone interact. energy: -0.215 local terms energy: -139.926328 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -398.137933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.137933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.137933 (E_RNA) where: Base-Base interactions energy: -275.188 where: short stacking energy: -113.095 Base-Backbone interact. energy: -0.401 local terms energy: -122.548363 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -29.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -255.454369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.454369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.454369 (E_RNA) where: Base-Base interactions energy: -155.332 where: short stacking energy: -72.873 Base-Backbone interact. energy: 0.039 local terms energy: -100.161308 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -7.958 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: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -139.050318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.050318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.050318 (E_RNA) where: Base-Base interactions energy: -59.201 where: short stacking energy: -48.180 Base-Backbone interact. energy: 1.973 local terms energy: -81.822275 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: 1.488 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: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -543.537732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.537732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.537732 (E_RNA) where: Base-Base interactions energy: -382.805 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.056 local terms energy: -160.677450 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -500.313781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.313781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.313781 (E_RNA) where: Base-Base interactions energy: -335.242 where: short stacking energy: -148.873 Base-Backbone interact. energy: -0.714 local terms energy: -164.358063 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -499.950496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.950496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.950496 (E_RNA) where: Base-Base interactions energy: -347.827 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.551 local terms energy: -151.573201 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -465.933192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.933192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.933192 (E_RNA) where: Base-Base interactions energy: -317.494 where: short stacking energy: -137.720 Base-Backbone interact. energy: -0.006 local terms energy: -148.432732 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -435.094493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.094493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.094493 (E_RNA) where: Base-Base interactions energy: -287.119 where: short stacking energy: -134.540 Base-Backbone interact. energy: 0.451 local terms energy: -148.426598 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -23.035 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: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -395.859349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.859349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.859349 (E_RNA) where: Base-Base interactions energy: -267.694 where: short stacking energy: -110.721 Base-Backbone interact. energy: 1.175 local terms energy: -129.339523 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -29.592 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: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -397.633644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.633644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.633644 (E_RNA) where: Base-Base interactions energy: -276.297 where: short stacking energy: -124.743 Base-Backbone interact. energy: -0.263 local terms energy: -121.073506 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -28.804 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: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -380.736902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.736902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.736902 (E_RNA) where: Base-Base interactions energy: -269.866 where: short stacking energy: -112.622 Base-Backbone interact. energy: -0.121 local terms energy: -110.749499 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -26.146 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: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -244.219584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.219584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.219584 (E_RNA) where: Base-Base interactions energy: -146.797 where: short stacking energy: -67.957 Base-Backbone interact. energy: -1.033 local terms energy: -96.389340 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -11.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -169.168367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.168367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.168367 (E_RNA) where: Base-Base interactions energy: -80.192 where: short stacking energy: -66.224 Base-Backbone interact. energy: 0.948 local terms energy: -89.924460 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -9.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -553.370373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.370373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.370373 (E_RNA) where: Base-Base interactions energy: -391.530 where: short stacking energy: -164.548 Base-Backbone interact. energy: -0.164 local terms energy: -161.676282 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -500.443107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.443107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.443107 (E_RNA) where: Base-Base interactions energy: -356.717 where: short stacking energy: -142.053 Base-Backbone interact. energy: 2.086 local terms energy: -145.812033 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -473.108170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.108170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.108170 (E_RNA) where: Base-Base interactions energy: -313.896 where: short stacking energy: -140.358 Base-Backbone interact. energy: -0.579 local terms energy: -158.633562 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -468.420698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.420698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.420698 (E_RNA) where: Base-Base interactions energy: -328.616 where: short stacking energy: -153.760 Base-Backbone interact. energy: 1.896 local terms energy: -141.701196 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -44.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -456.112025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.112025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.112025 (E_RNA) where: Base-Base interactions energy: -310.581 where: short stacking energy: -126.459 Base-Backbone interact. energy: -1.478 local terms energy: -144.053313 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -384.356476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.356476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.356476 (E_RNA) where: Base-Base interactions energy: -255.530 where: short stacking energy: -112.642 Base-Backbone interact. energy: -0.262 local terms energy: -128.563651 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -27.687 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: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -388.134169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.134169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.134169 (E_RNA) where: Base-Base interactions energy: -261.276 where: short stacking energy: -102.207 Base-Backbone interact. energy: -0.364 local terms energy: -126.494388 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -27.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -396.580829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.580829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.580829 (E_RNA) where: Base-Base interactions energy: -269.503 where: short stacking energy: -124.406 Base-Backbone interact. energy: -0.084 local terms energy: -126.993227 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -33.128 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: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -226.799556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.799556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.799556 (E_RNA) where: Base-Base interactions energy: -127.857 where: short stacking energy: -57.571 Base-Backbone interact. energy: -1.534 local terms energy: -97.408232 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -6.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -144.577020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.577020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.577020 (E_RNA) where: Base-Base interactions energy: -52.448 where: short stacking energy: -34.635 Base-Backbone interact. energy: -0.249 local terms energy: -91.880264 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: 2.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -550.744252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.744252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.744252 (E_RNA) where: Base-Base interactions energy: -386.325 where: short stacking energy: -161.085 Base-Backbone interact. energy: -0.537 local terms energy: -163.881631 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -46.088 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: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -495.415635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.415635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.415635 (E_RNA) where: Base-Base interactions energy: -355.170 where: short stacking energy: -149.925 Base-Backbone interact. energy: -0.375 local terms energy: -139.870666 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -480.263197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.263197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.263197 (E_RNA) where: Base-Base interactions energy: -334.200 where: short stacking energy: -149.393 Base-Backbone interact. energy: -0.753 local terms energy: -145.310089 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -473.061156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.061156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.061156 (E_RNA) where: Base-Base interactions energy: -320.230 where: short stacking energy: -155.081 Base-Backbone interact. energy: -0.499 local terms energy: -152.331859 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -44.008 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: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -471.192383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.192383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.192383 (E_RNA) where: Base-Base interactions energy: -338.638 where: short stacking energy: -138.163 Base-Backbone interact. energy: -0.715 local terms energy: -131.838470 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -414.275225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.275225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.275225 (E_RNA) where: Base-Base interactions energy: -290.063 where: short stacking energy: -113.151 Base-Backbone interact. energy: -0.773 local terms energy: -123.439379 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -352.218015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.218015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.218015 (E_RNA) where: Base-Base interactions energy: -238.636 where: short stacking energy: -100.151 Base-Backbone interact. energy: -0.359 local terms energy: -113.222860 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -17.643 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: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -387.699061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.699061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.699061 (E_RNA) where: Base-Base interactions energy: -270.823 where: short stacking energy: -109.211 Base-Backbone interact. energy: -0.178 local terms energy: -116.698149 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -22.002 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: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -252.175184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.175184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.175184 (E_RNA) where: Base-Base interactions energy: -148.117 where: short stacking energy: -81.486 Base-Backbone interact. energy: -0.955 local terms energy: -103.103802 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -14.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -141.968287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.968287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.968287 (E_RNA) where: Base-Base interactions energy: -55.407 where: short stacking energy: -53.752 Base-Backbone interact. energy: -0.235 local terms energy: -86.326712 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -11.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -511.587795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.587795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.587795 (E_RNA) where: Base-Base interactions energy: -355.514 where: short stacking energy: -144.970 Base-Backbone interact. energy: -0.500 local terms energy: -155.573647 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -39.624 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: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -537.018985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.018985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.018985 (E_RNA) where: Base-Base interactions energy: -369.394 where: short stacking energy: -157.379 Base-Backbone interact. energy: -0.695 local terms energy: -166.930402 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -501.819636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.819636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.819636 (E_RNA) where: Base-Base interactions energy: -345.803 where: short stacking energy: -149.974 Base-Backbone interact. energy: -1.733 local terms energy: -154.283275 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -472.954386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.954386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.954386 (E_RNA) where: Base-Base interactions energy: -328.122 where: short stacking energy: -128.249 Base-Backbone interact. energy: 0.498 local terms energy: -145.329874 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -470.762242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.762242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.762242 (E_RNA) where: Base-Base interactions energy: -332.657 where: short stacking energy: -130.333 Base-Backbone interact. energy: -1.520 local terms energy: -136.585765 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -34.938 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: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -401.907335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.907335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.907335 (E_RNA) where: Base-Base interactions energy: -259.917 where: short stacking energy: -113.064 Base-Backbone interact. energy: -1.498 local terms energy: -140.492157 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -27.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -363.240339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.240339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.240339 (E_RNA) where: Base-Base interactions energy: -245.241 where: short stacking energy: -104.779 Base-Backbone interact. energy: -0.706 local terms energy: -117.293500 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -20.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -360.900568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.900568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.900568 (E_RNA) where: Base-Base interactions energy: -232.641 where: short stacking energy: -119.558 Base-Backbone interact. energy: -0.374 local terms energy: -127.885669 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -33.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -246.603114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.603114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.603114 (E_RNA) where: Base-Base interactions energy: -151.966 where: short stacking energy: -74.196 Base-Backbone interact. energy: -0.442 local terms energy: -94.195012 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -8.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -157.972668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.972668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.972668 (E_RNA) where: Base-Base interactions energy: -55.077 where: short stacking energy: -45.028 Base-Backbone interact. energy: -0.030 local terms energy: -102.865459 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -2.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -514.604140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.604140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.604140 (E_RNA) where: Base-Base interactions energy: -362.118 where: short stacking energy: -149.480 Base-Backbone interact. energy: -1.230 local terms energy: -151.256267 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -39.459 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: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -538.092304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.092304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.092304 (E_RNA) where: Base-Base interactions energy: -379.395 where: short stacking energy: -148.179 Base-Backbone interact. energy: -0.812 local terms energy: -157.885166 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -495.543421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.543421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.543421 (E_RNA) where: Base-Base interactions energy: -343.095 where: short stacking energy: -160.616 Base-Backbone interact. energy: -0.011 local terms energy: -152.437728 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -483.159742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.159742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.159742 (E_RNA) where: Base-Base interactions energy: -343.917 where: short stacking energy: -139.691 Base-Backbone interact. energy: -0.717 local terms energy: -138.525450 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -465.429609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.429609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.429609 (E_RNA) where: Base-Base interactions energy: -318.223 where: short stacking energy: -134.308 Base-Backbone interact. energy: -0.273 local terms energy: -146.932983 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -37.310 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: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -385.970152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.970152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.970152 (E_RNA) where: Base-Base interactions energy: -245.894 where: short stacking energy: -113.324 Base-Backbone interact. energy: 0.097 local terms energy: -140.172904 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -27.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -360.469667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.469667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.469667 (E_RNA) where: Base-Base interactions energy: -248.105 where: short stacking energy: -110.719 Base-Backbone interact. energy: 1.944 local terms energy: -114.308591 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -17.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -371.521518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.521518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.521518 (E_RNA) where: Base-Base interactions energy: -239.066 where: short stacking energy: -118.474 Base-Backbone interact. energy: 0.059 local terms energy: -132.514767 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -243.850795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.850795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.850795 (E_RNA) where: Base-Base interactions energy: -137.669 where: short stacking energy: -68.038 Base-Backbone interact. energy: 1.508 local terms energy: -107.689499 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -10.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -145.439413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.439413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.439413 (E_RNA) where: Base-Base interactions energy: -58.415 where: short stacking energy: -53.707 Base-Backbone interact. energy: 0.863 local terms energy: -87.887573 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -0.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -543.481108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.481108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.481108 (E_RNA) where: Base-Base interactions energy: -382.642 where: short stacking energy: -161.788 Base-Backbone interact. energy: -0.237 local terms energy: -160.601730 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -513.854334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.854334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.854334 (E_RNA) where: Base-Base interactions energy: -357.001 where: short stacking energy: -147.669 Base-Backbone interact. energy: 0.696 local terms energy: -157.549308 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -38.128 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: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -479.055762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.055762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.055762 (E_RNA) where: Base-Base interactions energy: -332.025 where: short stacking energy: -143.251 Base-Backbone interact. energy: -1.989 local terms energy: -145.041266 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -33.893 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: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -475.651428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.651428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.651428 (E_RNA) where: Base-Base interactions energy: -328.275 where: short stacking energy: -148.531 Base-Backbone interact. energy: -1.530 local terms energy: -145.846952 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -463.191135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.191135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.191135 (E_RNA) where: Base-Base interactions energy: -328.372 where: short stacking energy: -137.993 Base-Backbone interact. energy: -0.783 local terms energy: -134.037071 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -389.128914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.128914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.128914 (E_RNA) where: Base-Base interactions energy: -257.090 where: short stacking energy: -110.341 Base-Backbone interact. energy: 2.645 local terms energy: -134.683281 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -31.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -376.911646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.911646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.911646 (E_RNA) where: Base-Base interactions energy: -269.860 where: short stacking energy: -118.601 Base-Backbone interact. energy: -0.896 local terms energy: -106.156479 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -23.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -378.513752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.513752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.513752 (E_RNA) where: Base-Base interactions energy: -244.297 where: short stacking energy: -121.148 Base-Backbone interact. energy: -0.427 local terms energy: -133.789612 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -35.977 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: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -225.712679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.712679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.712679 (E_RNA) where: Base-Base interactions energy: -123.117 where: short stacking energy: -63.512 Base-Backbone interact. energy: -0.675 local terms energy: -101.921063 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -5.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -164.703227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.703227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.703227 (E_RNA) where: Base-Base interactions energy: -85.045 where: short stacking energy: -46.943 Base-Backbone interact. energy: 0.633 local terms energy: -80.290624 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -0.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -544.914773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.914773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.914773 (E_RNA) where: Base-Base interactions energy: -377.931 where: short stacking energy: -154.876 Base-Backbone interact. energy: -0.103 local terms energy: -166.881455 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -495.466093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.466093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.466093 (E_RNA) where: Base-Base interactions energy: -338.588 where: short stacking energy: -142.935 Base-Backbone interact. energy: 0.882 local terms energy: -157.760135 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -468.271146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.271146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.271146 (E_RNA) where: Base-Base interactions energy: -327.404 where: short stacking energy: -127.502 Base-Backbone interact. energy: -1.922 local terms energy: -138.945285 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -26.877 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: 423 Temperature: 1.050000 Total energy: -494.117224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.117224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.117224 (E_RNA) where: Base-Base interactions energy: -340.295 where: short stacking energy: -153.782 Base-Backbone interact. energy: -0.394 local terms energy: -153.428514 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -43.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -453.245041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.245041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.245041 (E_RNA) where: Base-Base interactions energy: -322.257 where: short stacking energy: -137.931 Base-Backbone interact. energy: -0.229 local terms energy: -130.758628 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -370.769166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.769166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.769166 (E_RNA) where: Base-Base interactions energy: -262.180 where: short stacking energy: -97.512 Base-Backbone interact. energy: -0.185 local terms energy: -108.404440 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -17.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -362.283527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.283527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.283527 (E_RNA) where: Base-Base interactions energy: -257.889 where: short stacking energy: -108.751 Base-Backbone interact. energy: -0.295 local terms energy: -104.099937 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -17.516 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: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -387.280394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.280394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.280394 (E_RNA) where: Base-Base interactions energy: -249.065 where: short stacking energy: -123.028 Base-Backbone interact. energy: -1.207 local terms energy: -137.008278 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -171.642907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.642907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.642907 (E_RNA) where: Base-Base interactions energy: -82.353 where: short stacking energy: -53.934 Base-Backbone interact. energy: -0.935 local terms energy: -88.354104 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -2.231 tors. eta vs tors. theta energy: -11.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -143.975104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.975104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.975104 (E_RNA) where: Base-Base interactions energy: -55.962 where: short stacking energy: -38.780 Base-Backbone interact. energy: -0.409 local terms energy: -87.604654 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -0.485 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: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -554.901162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.901162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.901162 (E_RNA) where: Base-Base interactions energy: -388.065 where: short stacking energy: -174.603 Base-Backbone interact. energy: -0.118 local terms energy: -166.717965 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -508.631901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.631901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.631901 (E_RNA) where: Base-Base interactions energy: -347.169 where: short stacking energy: -151.433 Base-Backbone interact. energy: 0.407 local terms energy: -161.869613 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -44.670 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: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -503.285625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.285625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.285625 (E_RNA) where: Base-Base interactions energy: -350.976 where: short stacking energy: -158.671 Base-Backbone interact. energy: -0.153 local terms energy: -152.156548 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -465.245231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.245231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.245231 (E_RNA) where: Base-Base interactions energy: -328.722 where: short stacking energy: -141.841 Base-Backbone interact. energy: 0.138 local terms energy: -136.661580 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -33.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -474.578238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.578238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.578238 (E_RNA) where: Base-Base interactions energy: -340.305 where: short stacking energy: -156.692 Base-Backbone interact. energy: -1.065 local terms energy: -133.209013 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -368.204813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.204813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.204813 (E_RNA) where: Base-Base interactions energy: -252.355 where: short stacking energy: -97.428 Base-Backbone interact. energy: -0.197 local terms energy: -115.652119 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -394.528434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.528434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.528434 (E_RNA) where: Base-Base interactions energy: -258.244 where: short stacking energy: -125.961 Base-Backbone interact. energy: -0.358 local terms energy: -135.927019 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -367.743865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.743865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.743865 (E_RNA) where: Base-Base interactions energy: -253.015 where: short stacking energy: -119.096 Base-Backbone interact. energy: -0.702 local terms energy: -114.027620 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -27.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -206.461538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.461538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.461538 (E_RNA) where: Base-Base interactions energy: -116.699 where: short stacking energy: -55.700 Base-Backbone interact. energy: -0.128 local terms energy: -89.634376 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -2.206 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: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -141.478814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.478814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.478814 (E_RNA) where: Base-Base interactions energy: -57.760 where: short stacking energy: -37.090 Base-Backbone interact. energy: -0.886 local terms energy: -82.832715 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: 4.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -544.178895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.178895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.178895 (E_RNA) where: Base-Base interactions energy: -388.853 where: short stacking energy: -165.234 Base-Backbone interact. energy: -0.772 local terms energy: -154.553861 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -41.973 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: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -504.958409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.958409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.958409 (E_RNA) where: Base-Base interactions energy: -341.508 where: short stacking energy: -153.284 Base-Backbone interact. energy: -0.797 local terms energy: -162.653587 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -491.104379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.104379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.104379 (E_RNA) where: Base-Base interactions energy: -336.896 where: short stacking energy: -147.215 Base-Backbone interact. energy: -0.337 local terms energy: -153.871385 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -24.473 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: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -475.636521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.636521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.636521 (E_RNA) where: Base-Base interactions energy: -320.710 where: short stacking energy: -143.088 Base-Backbone interact. energy: -1.138 local terms energy: -153.788771 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -449.295582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.295582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.295582 (E_RNA) where: Base-Base interactions energy: -318.318 where: short stacking energy: -117.747 Base-Backbone interact. energy: -0.659 local terms energy: -130.318817 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -28.575 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: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -401.090513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.090513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.090513 (E_RNA) where: Base-Base interactions energy: -253.153 where: short stacking energy: -131.124 Base-Backbone interact. energy: -0.123 local terms energy: -147.814555 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -380.703391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.703391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.703391 (E_RNA) where: Base-Base interactions energy: -249.311 where: short stacking energy: -109.065 Base-Backbone interact. energy: -0.867 local terms energy: -130.525267 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -23.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -382.183336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.183336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.183336 (E_RNA) where: Base-Base interactions energy: -253.786 where: short stacking energy: -96.814 Base-Backbone interact. energy: -0.191 local terms energy: -128.206861 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -20.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -156.195874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.195874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.195874 (E_RNA) where: Base-Base interactions energy: -62.157 where: short stacking energy: -53.933 Base-Backbone interact. energy: -0.099 local terms energy: -93.939891 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -3.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -147.971535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.971535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.971535 (E_RNA) where: Base-Base interactions energy: -57.719 where: short stacking energy: -41.635 Base-Backbone interact. energy: -0.735 local terms energy: -89.517347 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: 5.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -545.117972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.117972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.117972 (E_RNA) where: Base-Base interactions energy: -382.506 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.157 local terms energy: -162.455087 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -520.521699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.521699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.521699 (E_RNA) where: Base-Base interactions energy: -353.969 where: short stacking energy: -174.623 Base-Backbone interact. energy: -0.437 local terms energy: -166.115508 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -47.175 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: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -513.960831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.960831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.960831 (E_RNA) where: Base-Base interactions energy: -357.188 where: short stacking energy: -151.317 Base-Backbone interact. energy: -0.915 local terms energy: -155.857455 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -473.846514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.846514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.846514 (E_RNA) where: Base-Base interactions energy: -316.099 where: short stacking energy: -145.460 Base-Backbone interact. energy: -1.015 local terms energy: -156.732642 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -457.406628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.406628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.406628 (E_RNA) where: Base-Base interactions energy: -319.454 where: short stacking energy: -131.365 Base-Backbone interact. energy: -0.414 local terms energy: -137.538425 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -28.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -387.652037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.652037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.652037 (E_RNA) where: Base-Base interactions energy: -258.065 where: short stacking energy: -133.910 Base-Backbone interact. energy: -0.832 local terms energy: -128.754222 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -393.738667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.738667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.738667 (E_RNA) where: Base-Base interactions energy: -270.438 where: short stacking energy: -112.238 Base-Backbone interact. energy: -0.686 local terms energy: -122.614673 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -376.131110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.131110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.131110 (E_RNA) where: Base-Base interactions energy: -265.540 where: short stacking energy: -101.996 Base-Backbone interact. energy: -0.409 local terms energy: -110.181694 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -147.370988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.370988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.370988 (E_RNA) where: Base-Base interactions energy: -45.386 where: short stacking energy: -42.587 Base-Backbone interact. energy: -1.027 local terms energy: -100.958650 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: 4.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -140.797623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.797623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.797623 (E_RNA) where: Base-Base interactions energy: -42.491 where: short stacking energy: -40.338 Base-Backbone interact. energy: -0.027 local terms energy: -98.279541 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -2.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -539.250156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.250156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.250156 (E_RNA) where: Base-Base interactions energy: -373.226 where: short stacking energy: -154.252 Base-Backbone interact. energy: -0.271 local terms energy: -165.752783 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -491.290450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.290450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.290450 (E_RNA) where: Base-Base interactions energy: -336.802 where: short stacking energy: -138.015 Base-Backbone interact. energy: -1.339 local terms energy: -153.150095 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -42.722 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: 427 Temperature: 1.000000 Total energy: -504.313521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.313521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.313521 (E_RNA) where: Base-Base interactions energy: -355.270 where: short stacking energy: -146.350 Base-Backbone interact. energy: -0.493 local terms energy: -148.550551 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -477.848820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.848820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.848820 (E_RNA) where: Base-Base interactions energy: -324.862 where: short stacking energy: -142.638 Base-Backbone interact. energy: -0.461 local terms energy: -152.526113 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -36.954 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: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -481.147515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.147515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.147515 (E_RNA) where: Base-Base interactions energy: -340.633 where: short stacking energy: -159.074 Base-Backbone interact. energy: 3.193 local terms energy: -143.707455 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -435.658985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.658985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.658985 (E_RNA) where: Base-Base interactions energy: -300.580 where: short stacking energy: -127.956 Base-Backbone interact. energy: -0.306 local terms energy: -134.773315 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -396.832500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.832500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.832500 (E_RNA) where: Base-Base interactions energy: -257.987 where: short stacking energy: -123.728 Base-Backbone interact. energy: -0.707 local terms energy: -138.137826 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -29.743 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: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -353.754863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.754863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.754863 (E_RNA) where: Base-Base interactions energy: -231.972 where: short stacking energy: -104.292 Base-Backbone interact. energy: -0.446 local terms energy: -121.336437 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -19.833 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: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -167.308821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.308821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.308821 (E_RNA) where: Base-Base interactions energy: -79.621 where: short stacking energy: -49.346 Base-Backbone interact. energy: 2.875 local terms energy: -90.562279 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -3.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -160.078198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.078198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.078198 (E_RNA) where: Base-Base interactions energy: -66.854 where: short stacking energy: -44.073 Base-Backbone interact. energy: 0.225 local terms energy: -93.448596 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: 4.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -537.965083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.965083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.965083 (E_RNA) where: Base-Base interactions energy: -380.155 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.396 local terms energy: -157.413598 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -500.273289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.273289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.273289 (E_RNA) where: Base-Base interactions energy: -335.490 where: short stacking energy: -154.708 Base-Backbone interact. energy: -0.715 local terms energy: -164.067461 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -504.997293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.997293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.997293 (E_RNA) where: Base-Base interactions energy: -347.457 where: short stacking energy: -154.824 Base-Backbone interact. energy: -1.467 local terms energy: -156.073166 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -464.397218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.397218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.397218 (E_RNA) where: Base-Base interactions energy: -323.209 where: short stacking energy: -133.891 Base-Backbone interact. energy: -1.713 local terms energy: -139.475167 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -30.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -457.156247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.156247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.156247 (E_RNA) where: Base-Base interactions energy: -327.788 where: short stacking energy: -144.498 Base-Backbone interact. energy: 0.345 local terms energy: -129.713287 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -495.934765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.934765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.934765 (E_RNA) where: Base-Base interactions energy: -345.128 where: short stacking energy: -145.045 Base-Backbone interact. energy: -0.068 local terms energy: -150.739040 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -402.722842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.722842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.722842 (E_RNA) where: Base-Base interactions energy: -254.557 where: short stacking energy: -126.755 Base-Backbone interact. energy: -0.227 local terms energy: -147.939177 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -284.872591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.872591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.872591 (E_RNA) where: Base-Base interactions energy: -179.742 where: short stacking energy: -95.615 Base-Backbone interact. energy: -0.809 local terms energy: -104.321107 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -13.543 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: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -167.334223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.334223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.334223 (E_RNA) where: Base-Base interactions energy: -68.496 where: short stacking energy: -53.258 Base-Backbone interact. energy: 0.468 local terms energy: -99.306769 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -5.872 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: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -143.817211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.817211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.817211 (E_RNA) where: Base-Base interactions energy: -51.522 where: short stacking energy: -42.255 Base-Backbone interact. energy: -0.420 local terms energy: -91.875328 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -1.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -536.458841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.458841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.458841 (E_RNA) where: Base-Base interactions energy: -376.585 where: short stacking energy: -153.564 Base-Backbone interact. energy: -0.235 local terms energy: -159.638624 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -37.167 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -497.870320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.870320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.870320 (E_RNA) where: Base-Base interactions energy: -338.863 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.712 local terms energy: -158.294647 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -497.355286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.355286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.355286 (E_RNA) where: Base-Base interactions energy: -339.330 where: short stacking energy: -143.059 Base-Backbone interact. energy: 1.190 local terms energy: -159.214788 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -478.725137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.725137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.725137 (E_RNA) where: Base-Base interactions energy: -338.239 where: short stacking energy: -149.298 Base-Backbone interact. energy: -0.072 local terms energy: -140.414626 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -425.528109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.528109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.528109 (E_RNA) where: Base-Base interactions energy: -296.035 where: short stacking energy: -122.213 Base-Backbone interact. energy: -0.342 local terms energy: -129.151902 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -29.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -475.061273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.061273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.061273 (E_RNA) where: Base-Base interactions energy: -338.578 where: short stacking energy: -145.336 Base-Backbone interact. energy: -0.779 local terms energy: -135.704247 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -45.463 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: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -387.298799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.298799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.298799 (E_RNA) where: Base-Base interactions energy: -243.932 where: short stacking energy: -125.361 Base-Backbone interact. energy: -0.764 local terms energy: -142.602376 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -35.895 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: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -318.070076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.070076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.070076 (E_RNA) where: Base-Base interactions energy: -200.575 where: short stacking energy: -93.977 Base-Backbone interact. energy: -0.222 local terms energy: -117.272219 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -20.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -155.084349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.084349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.084349 (E_RNA) where: Base-Base interactions energy: -60.620 where: short stacking energy: -51.546 Base-Backbone interact. energy: -1.662 local terms energy: -92.802378 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -2.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -151.946841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.946841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.946841 (E_RNA) where: Base-Base interactions energy: -66.089 where: short stacking energy: -44.280 Base-Backbone interact. energy: 1.099 local terms energy: -86.956939 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -2.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -547.828648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.828648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.828648 (E_RNA) where: Base-Base interactions energy: -389.844 where: short stacking energy: -160.018 Base-Backbone interact. energy: -0.236 local terms energy: -157.748427 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -499.346453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.346453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.346453 (E_RNA) where: Base-Base interactions energy: -344.524 where: short stacking energy: -163.289 Base-Backbone interact. energy: 0.030 local terms energy: -154.853009 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -513.983107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.983107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.983107 (E_RNA) where: Base-Base interactions energy: -352.634 where: short stacking energy: -158.207 Base-Backbone interact. energy: 0.522 local terms energy: -161.871323 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -485.300553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.300553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.300553 (E_RNA) where: Base-Base interactions energy: -323.863 where: short stacking energy: -151.293 Base-Backbone interact. energy: -0.245 local terms energy: -161.192074 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -489.308800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.308800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.308800 (E_RNA) where: Base-Base interactions energy: -341.246 where: short stacking energy: -151.962 Base-Backbone interact. energy: -0.193 local terms energy: -147.870475 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -425.903035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.903035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.903035 (E_RNA) where: Base-Base interactions energy: -301.089 where: short stacking energy: -123.962 Base-Backbone interact. energy: -0.191 local terms energy: -124.622259 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -347.332769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.332769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.332769 (E_RNA) where: Base-Base interactions energy: -231.422 where: short stacking energy: -97.079 Base-Backbone interact. energy: -0.856 local terms energy: -115.055104 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -20.557 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: 430 Temperature: 1.250000 Total energy: -371.451076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.451076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.451076 (E_RNA) where: Base-Base interactions energy: -253.458 where: short stacking energy: -116.767 Base-Backbone interact. energy: -0.427 local terms energy: -117.566331 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -28.797 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: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -168.760903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.760903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.760903 (E_RNA) where: Base-Base interactions energy: -70.374 where: short stacking energy: -62.359 Base-Backbone interact. energy: -0.352 local terms energy: -98.035787 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -8.149 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: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -150.264101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.264101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.264101 (E_RNA) where: Base-Base interactions energy: -55.149 where: short stacking energy: -40.135 Base-Backbone interact. energy: 0.212 local terms energy: -95.327621 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: 0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -545.415865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.415865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.415865 (E_RNA) where: Base-Base interactions energy: -376.576 where: short stacking energy: -147.793 Base-Backbone interact. energy: -0.355 local terms energy: -168.484987 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -41.603 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: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -490.349991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.349991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.349991 (E_RNA) where: Base-Base interactions energy: -329.912 where: short stacking energy: -142.534 Base-Backbone interact. energy: -0.004 local terms energy: -160.433848 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -504.332686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.332686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.332686 (E_RNA) where: Base-Base interactions energy: -350.395 where: short stacking energy: -156.931 Base-Backbone interact. energy: -0.640 local terms energy: -153.297635 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -503.555292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.555292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.555292 (E_RNA) where: Base-Base interactions energy: -339.776 where: short stacking energy: -145.171 Base-Backbone interact. energy: -0.509 local terms energy: -163.270436 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -44.126 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: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -458.535818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.535818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.535818 (E_RNA) where: Base-Base interactions energy: -318.634 where: short stacking energy: -142.681 Base-Backbone interact. energy: -0.644 local terms energy: -139.258104 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -432.211875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.211875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.211875 (E_RNA) where: Base-Base interactions energy: -289.056 where: short stacking energy: -113.807 Base-Backbone interact. energy: -0.810 local terms energy: -142.345747 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -31.401 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: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -388.857636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.857636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.857636 (E_RNA) where: Base-Base interactions energy: -270.442 where: short stacking energy: -131.216 Base-Backbone interact. energy: -1.357 local terms energy: -117.058393 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -375.978897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.978897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.978897 (E_RNA) where: Base-Base interactions energy: -247.515 where: short stacking energy: -124.510 Base-Backbone interact. energy: -0.105 local terms energy: -128.358796 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -33.101 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: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -161.953731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.953731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.953731 (E_RNA) where: Base-Base interactions energy: -68.478 where: short stacking energy: -51.943 Base-Backbone interact. energy: -0.850 local terms energy: -92.626010 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -1.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -143.646269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.646269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.646269 (E_RNA) where: Base-Base interactions energy: -53.465 where: short stacking energy: -53.023 Base-Backbone interact. energy: -0.101 local terms energy: -90.079793 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -6.231 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: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -540.064852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.064852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.064852 (E_RNA) where: Base-Base interactions energy: -386.312 where: short stacking energy: -151.882 Base-Backbone interact. energy: -1.401 local terms energy: -152.351831 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -491.901021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.901021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.901021 (E_RNA) where: Base-Base interactions energy: -334.451 where: short stacking energy: -160.907 Base-Backbone interact. energy: -0.966 local terms energy: -156.483243 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -44.965 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: 432 Temperature: 1.000000 Total energy: -515.735859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.735859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.735859 (E_RNA) where: Base-Base interactions energy: -362.986 where: short stacking energy: -157.810 Base-Backbone interact. energy: -1.011 local terms energy: -151.738891 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -45.063 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: 432 Temperature: 1.050000 Total energy: -495.209895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.209895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.209895 (E_RNA) where: Base-Base interactions energy: -351.085 where: short stacking energy: -150.060 Base-Backbone interact. energy: -0.059 local terms energy: -144.065932 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -40.904 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: 432 Temperature: 1.100000 Total energy: -470.654696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.654696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.654696 (E_RNA) where: Base-Base interactions energy: -313.733 where: short stacking energy: -136.453 Base-Backbone interact. energy: -0.066 local terms energy: -156.856255 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -453.195391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.195391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.195391 (E_RNA) where: Base-Base interactions energy: -318.179 where: short stacking energy: -137.389 Base-Backbone interact. energy: -0.757 local terms energy: -134.259530 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -386.715051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.715051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.715051 (E_RNA) where: Base-Base interactions energy: -251.511 where: short stacking energy: -109.442 Base-Backbone interact. energy: -0.493 local terms energy: -134.710489 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -31.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -359.044472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.044472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.044472 (E_RNA) where: Base-Base interactions energy: -243.910 where: short stacking energy: -110.815 Base-Backbone interact. energy: 0.999 local terms energy: -116.133441 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -20.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -192.588920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.588920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.588920 (E_RNA) where: Base-Base interactions energy: -100.414 where: short stacking energy: -56.440 Base-Backbone interact. energy: -0.501 local terms energy: -91.673716 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -3.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -149.251370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.251370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.251370 (E_RNA) where: Base-Base interactions energy: -51.701 where: short stacking energy: -51.701 Base-Backbone interact. energy: -1.084 local terms energy: -96.466178 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -2.299 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: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -540.627716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.627716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.627716 (E_RNA) where: Base-Base interactions energy: -381.730 where: short stacking energy: -153.106 Base-Backbone interact. energy: -0.955 local terms energy: -157.942550 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -40.516 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: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -522.450290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.450290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.450290 (E_RNA) where: Base-Base interactions energy: -359.256 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.044 local terms energy: -163.149971 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -44.444 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: 433 Temperature: 1.000000 Total energy: -480.351451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.351451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.351451 (E_RNA) where: Base-Base interactions energy: -318.673 where: short stacking energy: -149.481 Base-Backbone interact. energy: -0.554 local terms energy: -161.123725 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -491.516609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.516609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.516609 (E_RNA) where: Base-Base interactions energy: -347.979 where: short stacking energy: -157.079 Base-Backbone interact. energy: -0.797 local terms energy: -142.741278 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -476.077186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.077186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.077186 (E_RNA) where: Base-Base interactions energy: -323.088 where: short stacking energy: -151.003 Base-Backbone interact. energy: -0.305 local terms energy: -152.684891 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -436.543034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.543034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.543034 (E_RNA) where: Base-Base interactions energy: -302.826 where: short stacking energy: -146.162 Base-Backbone interact. energy: -0.561 local terms energy: -133.156282 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -368.278623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.278623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.278623 (E_RNA) where: Base-Base interactions energy: -241.704 where: short stacking energy: -106.451 Base-Backbone interact. energy: -0.901 local terms energy: -125.672997 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -30.057 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: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -314.854519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.854519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.854519 (E_RNA) where: Base-Base interactions energy: -210.566 where: short stacking energy: -81.756 Base-Backbone interact. energy: -0.459 local terms energy: -103.829476 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -8.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -200.021483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.021483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.021483 (E_RNA) where: Base-Base interactions energy: -111.768 where: short stacking energy: -58.251 Base-Backbone interact. energy: 0.249 local terms energy: -88.502395 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: 1.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -147.025029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.025029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.025029 (E_RNA) where: Base-Base interactions energy: -72.711 where: short stacking energy: -33.618 Base-Backbone interact. energy: -0.301 local terms energy: -74.012696 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: 8.305 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: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -539.218716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.218716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.218716 (E_RNA) where: Base-Base interactions energy: -378.386 where: short stacking energy: -160.787 Base-Backbone interact. energy: -0.920 local terms energy: -159.912303 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -527.909380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.909380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.909380 (E_RNA) where: Base-Base interactions energy: -372.030 where: short stacking energy: -165.727 Base-Backbone interact. energy: -0.171 local terms energy: -155.707506 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -501.527227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.527227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.527227 (E_RNA) where: Base-Base interactions energy: -350.099 where: short stacking energy: -151.396 Base-Backbone interact. energy: -0.196 local terms energy: -151.232094 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -472.988673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.988673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.988673 (E_RNA) where: Base-Base interactions energy: -327.465 where: short stacking energy: -141.954 Base-Backbone interact. energy: -1.017 local terms energy: -144.506218 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -423.571787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.571787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.571787 (E_RNA) where: Base-Base interactions energy: -304.258 where: short stacking energy: -129.084 Base-Backbone interact. energy: 0.176 local terms energy: -119.489283 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -28.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -460.465291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.465291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.465291 (E_RNA) where: Base-Base interactions energy: -305.697 where: short stacking energy: -144.293 Base-Backbone interact. energy: -0.401 local terms energy: -154.367040 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -369.545671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.545671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.545671 (E_RNA) where: Base-Base interactions energy: -246.473 where: short stacking energy: -123.428 Base-Backbone interact. energy: -0.374 local terms energy: -122.699133 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -28.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -323.682056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.682056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.682056 (E_RNA) where: Base-Base interactions energy: -192.540 where: short stacking energy: -98.027 Base-Backbone interact. energy: -1.036 local terms energy: -130.106646 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -28.103 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: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -218.743136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.743136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.743136 (E_RNA) where: Base-Base interactions energy: -117.706 where: short stacking energy: -80.502 Base-Backbone interact. energy: -0.302 local terms energy: -100.734670 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -12.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -156.297438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.297438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.297438 (E_RNA) where: Base-Base interactions energy: -74.294 where: short stacking energy: -50.031 Base-Backbone interact. energy: -0.701 local terms energy: -81.301956 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -3.133 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: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -543.269860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.269860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.269860 (E_RNA) where: Base-Base interactions energy: -371.019 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.432 local terms energy: -171.818527 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -37.642 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -528.518902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.518902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.518902 (E_RNA) where: Base-Base interactions energy: -368.167 where: short stacking energy: -165.625 Base-Backbone interact. energy: -0.012 local terms energy: -160.340537 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -504.962150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.962150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.962150 (E_RNA) where: Base-Base interactions energy: -345.049 where: short stacking energy: -154.885 Base-Backbone interact. energy: -0.158 local terms energy: -159.754233 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -42.109 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: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -479.488083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.488083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.488083 (E_RNA) where: Base-Base interactions energy: -321.257 where: short stacking energy: -148.780 Base-Backbone interact. energy: -0.482 local terms energy: -157.749168 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -441.503588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.503588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.503588 (E_RNA) where: Base-Base interactions energy: -302.890 where: short stacking energy: -125.610 Base-Backbone interact. energy: -1.266 local terms energy: -137.347152 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -30.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -463.305560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.305560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.305560 (E_RNA) where: Base-Base interactions energy: -324.094 where: short stacking energy: -140.933 Base-Backbone interact. energy: -0.196 local terms energy: -139.016227 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -39.969 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: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -377.839226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.839226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.839226 (E_RNA) where: Base-Base interactions energy: -241.000 where: short stacking energy: -110.307 Base-Backbone interact. energy: -0.235 local terms energy: -136.604673 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -30.144 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: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -323.937303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.937303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.937303 (E_RNA) where: Base-Base interactions energy: -220.718 where: short stacking energy: -100.893 Base-Backbone interact. energy: -0.742 local terms energy: -102.477527 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -16.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -225.713804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.713804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.713804 (E_RNA) where: Base-Base interactions energy: -130.618 where: short stacking energy: -60.931 Base-Backbone interact. energy: 2.188 local terms energy: -97.283308 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -6.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -156.468992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.468992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.468992 (E_RNA) where: Base-Base interactions energy: -75.518 where: short stacking energy: -66.912 Base-Backbone interact. energy: -0.816 local terms energy: -80.135031 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -13.634 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: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -544.185214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.185214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.185214 (E_RNA) where: Base-Base interactions energy: -366.974 where: short stacking energy: -169.553 Base-Backbone interact. energy: 1.827 local terms energy: -179.038213 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -514.820433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.820433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.820433 (E_RNA) where: Base-Base interactions energy: -364.554 where: short stacking energy: -163.466 Base-Backbone interact. energy: -0.172 local terms energy: -150.095024 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -505.903245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.903245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.903245 (E_RNA) where: Base-Base interactions energy: -351.904 where: short stacking energy: -158.415 Base-Backbone interact. energy: -1.283 local terms energy: -152.716304 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -486.114430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.114430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.114430 (E_RNA) where: Base-Base interactions energy: -335.320 where: short stacking energy: -152.998 Base-Backbone interact. energy: -0.908 local terms energy: -149.885681 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -42.224 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: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -486.224082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.224082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.224082 (E_RNA) where: Base-Base interactions energy: -332.176 where: short stacking energy: -153.036 Base-Backbone interact. energy: -0.594 local terms energy: -153.454020 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -424.533196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.533196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.533196 (E_RNA) where: Base-Base interactions energy: -294.783 where: short stacking energy: -129.019 Base-Backbone interact. energy: -0.239 local terms energy: -129.511193 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -29.432 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: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -358.761340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.761340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.761340 (E_RNA) where: Base-Base interactions energy: -236.882 where: short stacking energy: -114.801 Base-Backbone interact. energy: -0.233 local terms energy: -121.645918 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -358.463050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.463050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.463050 (E_RNA) where: Base-Base interactions energy: -265.082 where: short stacking energy: -107.386 Base-Backbone interact. energy: -0.639 local terms energy: -92.741750 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -12.414 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: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -251.413377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.413377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.413377 (E_RNA) where: Base-Base interactions energy: -151.794 where: short stacking energy: -57.554 Base-Backbone interact. energy: 1.491 local terms energy: -101.111358 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -5.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -171.833685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.833685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.833685 (E_RNA) where: Base-Base interactions energy: -68.515 where: short stacking energy: -60.946 Base-Backbone interact. energy: -0.930 local terms energy: -102.388578 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -3.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -551.403358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.403358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.403358 (E_RNA) where: Base-Base interactions energy: -383.021 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.099 local terms energy: -168.283015 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -502.856381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.856381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.856381 (E_RNA) where: Base-Base interactions energy: -345.110 where: short stacking energy: -156.737 Base-Backbone interact. energy: -0.633 local terms energy: -157.113416 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -516.464666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.464666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.464666 (E_RNA) where: Base-Base interactions energy: -353.838 where: short stacking energy: -169.505 Base-Backbone interact. energy: -0.045 local terms energy: -162.582382 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -477.758050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.758050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.758050 (E_RNA) where: Base-Base interactions energy: -328.183 where: short stacking energy: -150.144 Base-Backbone interact. energy: -0.008 local terms energy: -149.567327 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -499.814845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.814845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.814845 (E_RNA) where: Base-Base interactions energy: -348.938 where: short stacking energy: -145.819 Base-Backbone interact. energy: 0.147 local terms energy: -151.023869 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -433.177311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.177311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.177311 (E_RNA) where: Base-Base interactions energy: -312.051 where: short stacking energy: -132.097 Base-Backbone interact. energy: -0.952 local terms energy: -120.174367 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -26.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -385.786029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.786029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.786029 (E_RNA) where: Base-Base interactions energy: -258.353 where: short stacking energy: -119.643 Base-Backbone interact. energy: -0.953 local terms energy: -126.480224 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -30.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -354.299950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.299950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.299950 (E_RNA) where: Base-Base interactions energy: -237.743 where: short stacking energy: -100.044 Base-Backbone interact. energy: -0.549 local terms energy: -116.008249 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -17.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -235.556239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.556239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.556239 (E_RNA) where: Base-Base interactions energy: -152.719 where: short stacking energy: -51.913 Base-Backbone interact. energy: 1.161 local terms energy: -83.997947 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -1.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -134.738796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.738796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.738796 (E_RNA) where: Base-Base interactions energy: -49.527 where: short stacking energy: -48.327 Base-Backbone interact. energy: 0.454 local terms energy: -85.665575 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -0.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -517.208576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.208576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.208576 (E_RNA) where: Base-Base interactions energy: -369.862 where: short stacking energy: -173.166 Base-Backbone interact. energy: -0.074 local terms energy: -147.272102 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -527.286184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.286184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.286184 (E_RNA) where: Base-Base interactions energy: -367.802 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.063 local terms energy: -159.421138 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -523.874222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.874222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.874222 (E_RNA) where: Base-Base interactions energy: -369.698 where: short stacking energy: -155.566 Base-Backbone interact. energy: -0.297 local terms energy: -153.878633 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -50.469 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: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -490.424954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.424954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.424954 (E_RNA) where: Base-Base interactions energy: -331.023 where: short stacking energy: -148.850 Base-Backbone interact. energy: 0.239 local terms energy: -159.640448 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -462.712737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.712737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.712737 (E_RNA) where: Base-Base interactions energy: -315.861 where: short stacking energy: -129.678 Base-Backbone interact. energy: -0.742 local terms energy: -146.109293 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -32.070 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: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -476.351188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.351188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.351188 (E_RNA) where: Base-Base interactions energy: -329.862 where: short stacking energy: -149.340 Base-Backbone interact. energy: -0.776 local terms energy: -145.712492 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -44.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -392.214176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.214176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.214176 (E_RNA) where: Base-Base interactions energy: -253.328 where: short stacking energy: -114.368 Base-Backbone interact. energy: -0.397 local terms energy: -138.489135 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -31.565 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: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -387.143019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.143019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.143019 (E_RNA) where: Base-Base interactions energy: -253.684 where: short stacking energy: -128.160 Base-Backbone interact. energy: -1.341 local terms energy: -132.118732 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -37.397 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: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -160.646105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.646105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.646105 (E_RNA) where: Base-Base interactions energy: -72.727 where: short stacking energy: -60.553 Base-Backbone interact. energy: -0.099 local terms energy: -87.819867 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -2.029 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: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -219.246740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.246740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.246740 (E_RNA) where: Base-Base interactions energy: -108.540 where: short stacking energy: -57.786 Base-Backbone interact. energy: -1.359 local terms energy: -109.347671 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -11.516 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: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -515.346062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.346062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.346062 (E_RNA) where: Base-Base interactions energy: -355.320 where: short stacking energy: -169.033 Base-Backbone interact. energy: -0.436 local terms energy: -159.589516 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -535.695584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.695584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.695584 (E_RNA) where: Base-Base interactions energy: -366.372 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.091 local terms energy: -169.232926 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -518.261807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.261807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.261807 (E_RNA) where: Base-Base interactions energy: -357.697 where: short stacking energy: -160.653 Base-Backbone interact. energy: -0.636 local terms energy: -159.929026 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -490.845446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.845446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.845446 (E_RNA) where: Base-Base interactions energy: -335.370 where: short stacking energy: -143.165 Base-Backbone interact. energy: -1.010 local terms energy: -154.465267 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -471.847846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.847846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.847846 (E_RNA) where: Base-Base interactions energy: -325.652 where: short stacking energy: -146.767 Base-Backbone interact. energy: -0.276 local terms energy: -145.920111 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -43.792 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: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -488.243560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.243560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.243560 (E_RNA) where: Base-Base interactions energy: -344.277 where: short stacking energy: -144.212 Base-Backbone interact. energy: -0.806 local terms energy: -143.161259 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -377.279221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.279221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.279221 (E_RNA) where: Base-Base interactions energy: -250.976 where: short stacking energy: -103.576 Base-Backbone interact. energy: -1.019 local terms energy: -125.283569 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -23.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -380.779716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.779716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.779716 (E_RNA) where: Base-Base interactions energy: -252.488 where: short stacking energy: -117.427 Base-Backbone interact. energy: -0.098 local terms energy: -128.193704 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -33.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -161.947493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.947493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.947493 (E_RNA) where: Base-Base interactions energy: -79.322 where: short stacking energy: -61.622 Base-Backbone interact. energy: -1.280 local terms energy: -81.345748 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -5.195 tors. eta vs tors. theta energy: -7.836 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: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -196.262782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.262782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.262782 (E_RNA) where: Base-Base interactions energy: -101.767 where: short stacking energy: -58.321 Base-Backbone interact. energy: -0.819 local terms energy: -93.676954 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -5.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -512.220600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.220600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.220600 (E_RNA) where: Base-Base interactions energy: -346.433 where: short stacking energy: -149.273 Base-Backbone interact. energy: -1.507 local terms energy: -164.280991 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -21.951 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: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -529.852785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.852785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.852785 (E_RNA) where: Base-Base interactions energy: -363.737 where: short stacking energy: -153.035 Base-Backbone interact. energy: -0.045 local terms energy: -166.071640 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -525.670568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.670568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.670568 (E_RNA) where: Base-Base interactions energy: -377.925 where: short stacking energy: -160.887 Base-Backbone interact. energy: -1.161 local terms energy: -146.585102 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -468.559717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.559717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.559717 (E_RNA) where: Base-Base interactions energy: -323.484 where: short stacking energy: -132.509 Base-Backbone interact. energy: -1.070 local terms energy: -144.005571 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -497.558710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.558710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.558710 (E_RNA) where: Base-Base interactions energy: -348.139 where: short stacking energy: -149.489 Base-Backbone interact. energy: -0.769 local terms energy: -148.650274 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -460.219664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.219664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.219664 (E_RNA) where: Base-Base interactions energy: -319.988 where: short stacking energy: -137.884 Base-Backbone interact. energy: -0.527 local terms energy: -139.704323 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -18.889 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: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -370.554761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.554761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.554761 (E_RNA) where: Base-Base interactions energy: -252.820 where: short stacking energy: -106.188 Base-Backbone interact. energy: -0.517 local terms energy: -117.217279 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -18.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -375.277012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.277012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.277012 (E_RNA) where: Base-Base interactions energy: -240.977 where: short stacking energy: -114.411 Base-Backbone interact. energy: -0.560 local terms energy: -133.740714 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -30.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -228.520978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.520978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.520978 (E_RNA) where: Base-Base interactions energy: -124.003 where: short stacking energy: -62.373 Base-Backbone interact. energy: 0.954 local terms energy: -105.472413 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -11.898 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: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -150.827889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.827889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.827889 (E_RNA) where: Base-Base interactions energy: -58.935 where: short stacking energy: -55.054 Base-Backbone interact. energy: 0.344 local terms energy: -92.236386 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -7.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -510.669990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.669990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.669990 (E_RNA) where: Base-Base interactions energy: -336.562 where: short stacking energy: -149.762 Base-Backbone interact. energy: -0.399 local terms energy: -173.708639 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -525.814958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.814958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.814958 (E_RNA) where: Base-Base interactions energy: -363.551 where: short stacking energy: -147.704 Base-Backbone interact. energy: -0.003 local terms energy: -162.260302 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -507.030477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.030477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.030477 (E_RNA) where: Base-Base interactions energy: -353.859 where: short stacking energy: -146.381 Base-Backbone interact. energy: -0.028 local terms energy: -153.143356 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -42.024 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: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -506.947926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.947926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.947926 (E_RNA) where: Base-Base interactions energy: -363.532 where: short stacking energy: -156.671 Base-Backbone interact. energy: -0.766 local terms energy: -142.650228 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -38.708 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: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -462.823209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.823209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.823209 (E_RNA) where: Base-Base interactions energy: -318.682 where: short stacking energy: -124.790 Base-Backbone interact. energy: -0.633 local terms energy: -143.508278 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -30.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -450.728413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.728413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.728413 (E_RNA) where: Base-Base interactions energy: -311.151 where: short stacking energy: -144.262 Base-Backbone interact. energy: -0.555 local terms energy: -139.022142 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -389.679282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.679282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.679282 (E_RNA) where: Base-Base interactions energy: -270.937 where: short stacking energy: -107.537 Base-Backbone interact. energy: -1.172 local terms energy: -117.570700 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -22.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -376.811358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.811358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.811358 (E_RNA) where: Base-Base interactions energy: -248.421 where: short stacking energy: -120.571 Base-Backbone interact. energy: 0.132 local terms energy: -128.521777 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -28.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -212.178702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.178702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.178702 (E_RNA) where: Base-Base interactions energy: -112.131 where: short stacking energy: -61.111 Base-Backbone interact. energy: 0.910 local terms energy: -100.957325 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -5.891 tors. eta vs tors. theta energy: -9.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -161.068438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.068438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.068438 (E_RNA) where: Base-Base interactions energy: -67.555 where: short stacking energy: -59.723 Base-Backbone interact. energy: -0.076 local terms energy: -93.437663 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -6.278 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: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -514.325240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.325240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.325240 (E_RNA) where: Base-Base interactions energy: -356.157 where: short stacking energy: -161.164 Base-Backbone interact. energy: -0.481 local terms energy: -157.687550 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -534.413089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.413089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.413089 (E_RNA) where: Base-Base interactions energy: -379.132 where: short stacking energy: -163.401 Base-Backbone interact. energy: -0.395 local terms energy: -154.886571 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -47.082 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: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -522.902029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.902029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.902029 (E_RNA) where: Base-Base interactions energy: -368.990 where: short stacking energy: -151.482 Base-Backbone interact. energy: -0.832 local terms energy: -153.080795 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -40.151 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: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -491.552571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.552571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.552571 (E_RNA) where: Base-Base interactions energy: -338.903 where: short stacking energy: -155.945 Base-Backbone interact. energy: -0.226 local terms energy: -152.423286 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -458.998951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.998951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.998951 (E_RNA) where: Base-Base interactions energy: -322.728 where: short stacking energy: -129.206 Base-Backbone interact. energy: -0.334 local terms energy: -135.936579 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -33.507 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: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -465.343156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.343156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.343156 (E_RNA) where: Base-Base interactions energy: -316.896 where: short stacking energy: -151.597 Base-Backbone interact. energy: -0.182 local terms energy: -148.264683 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -39.951 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: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -381.110745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.110745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.110745 (E_RNA) where: Base-Base interactions energy: -255.412 where: short stacking energy: -116.756 Base-Backbone interact. energy: -0.974 local terms energy: -124.724572 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -28.451 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: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -395.767718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.767718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.767718 (E_RNA) where: Base-Base interactions energy: -276.698 where: short stacking energy: -110.500 Base-Backbone interact. energy: -0.154 local terms energy: -118.915584 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -215.270355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.270355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.270355 (E_RNA) where: Base-Base interactions energy: -117.422 where: short stacking energy: -68.666 Base-Backbone interact. energy: 1.281 local terms energy: -99.128595 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -11.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -145.574844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.574844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.574844 (E_RNA) where: Base-Base interactions energy: -57.540 where: short stacking energy: -43.578 Base-Backbone interact. energy: -0.618 local terms energy: -87.417133 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -15.784 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: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -521.881875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.881875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.881875 (E_RNA) where: Base-Base interactions energy: -370.918 where: short stacking energy: -164.717 Base-Backbone interact. energy: -1.941 local terms energy: -149.023397 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -538.937139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.937139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.937139 (E_RNA) where: Base-Base interactions energy: -378.197 where: short stacking energy: -146.872 Base-Backbone interact. energy: -0.872 local terms energy: -159.868588 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -500.316081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.316081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.316081 (E_RNA) where: Base-Base interactions energy: -350.575 where: short stacking energy: -151.231 Base-Backbone interact. energy: -0.469 local terms energy: -149.272215 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -488.004069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.004069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.004069 (E_RNA) where: Base-Base interactions energy: -345.713 where: short stacking energy: -141.533 Base-Backbone interact. energy: -0.688 local terms energy: -141.602936 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -441.273639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.273639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.273639 (E_RNA) where: Base-Base interactions energy: -313.586 where: short stacking energy: -130.647 Base-Backbone interact. energy: -0.090 local terms energy: -127.597291 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -450.371181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.371181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.371181 (E_RNA) where: Base-Base interactions energy: -313.191 where: short stacking energy: -136.853 Base-Backbone interact. energy: -0.610 local terms energy: -136.570358 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -400.286587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.286587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.286587 (E_RNA) where: Base-Base interactions energy: -272.995 where: short stacking energy: -120.463 Base-Backbone interact. energy: -1.279 local terms energy: -126.012411 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -25.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -362.027877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.027877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.027877 (E_RNA) where: Base-Base interactions energy: -255.254 where: short stacking energy: -113.219 Base-Backbone interact. energy: -0.136 local terms energy: -106.638314 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -25.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -215.677960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.677960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.677960 (E_RNA) where: Base-Base interactions energy: -110.217 where: short stacking energy: -63.283 Base-Backbone interact. energy: -2.384 local terms energy: -103.077001 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -7.195 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: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -164.088398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.088398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.088398 (E_RNA) where: Base-Base interactions energy: -53.701 where: short stacking energy: -47.417 Base-Backbone interact. energy: 1.029 local terms energy: -111.416467 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: 1.851 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: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -534.267108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.267108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.267108 (E_RNA) where: Base-Base interactions energy: -367.735 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.364 local terms energy: -166.168176 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -508.912865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.912865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.912865 (E_RNA) where: Base-Base interactions energy: -353.398 where: short stacking energy: -152.404 Base-Backbone interact. energy: -0.379 local terms energy: -155.134898 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -516.017280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.017280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.017280 (E_RNA) where: Base-Base interactions energy: -364.024 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.324 local terms energy: -151.668860 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -482.766937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.766937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.766937 (E_RNA) where: Base-Base interactions energy: -342.916 where: short stacking energy: -147.902 Base-Backbone interact. energy: -1.549 local terms energy: -138.302031 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -444.013169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.013169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.013169 (E_RNA) where: Base-Base interactions energy: -311.014 where: short stacking energy: -129.793 Base-Backbone interact. energy: -0.302 local terms energy: -132.696666 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -443.623795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.623795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.623795 (E_RNA) where: Base-Base interactions energy: -321.238 where: short stacking energy: -123.790 Base-Backbone interact. energy: -0.784 local terms energy: -121.601613 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -30.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -421.491596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.491596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.491596 (E_RNA) where: Base-Base interactions energy: -288.772 where: short stacking energy: -141.747 Base-Backbone interact. energy: -0.494 local terms energy: -132.225956 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -350.187468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.187468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.187468 (E_RNA) where: Base-Base interactions energy: -229.964 where: short stacking energy: -93.423 Base-Backbone interact. energy: 2.272 local terms energy: -122.495770 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -22.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -161.601433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.601433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.601433 (E_RNA) where: Base-Base interactions energy: -68.715 where: short stacking energy: -45.244 Base-Backbone interact. energy: 0.423 local terms energy: -93.309545 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -6.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -185.545834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.545834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.545834 (E_RNA) where: Base-Base interactions energy: -90.209 where: short stacking energy: -51.599 Base-Backbone interact. energy: 0.040 local terms energy: -95.376173 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -5.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -542.970383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.970383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.970383 (E_RNA) where: Base-Base interactions energy: -394.499 where: short stacking energy: -160.891 Base-Backbone interact. energy: -0.819 local terms energy: -147.652649 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -525.471327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.471327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.471327 (E_RNA) where: Base-Base interactions energy: -370.495 where: short stacking energy: -155.612 Base-Backbone interact. energy: -0.639 local terms energy: -154.337279 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -513.327834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.327834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.327834 (E_RNA) where: Base-Base interactions energy: -358.753 where: short stacking energy: -160.633 Base-Backbone interact. energy: -0.674 local terms energy: -153.900585 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -41.584 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: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -460.240007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.240007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.240007 (E_RNA) where: Base-Base interactions energy: -319.318 where: short stacking energy: -138.192 Base-Backbone interact. energy: -0.058 local terms energy: -140.863559 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -479.788637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.788637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.788637 (E_RNA) where: Base-Base interactions energy: -337.658 where: short stacking energy: -150.039 Base-Backbone interact. energy: -0.511 local terms energy: -141.619594 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -34.306 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: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -425.393655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.393655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.393655 (E_RNA) where: Base-Base interactions energy: -299.313 where: short stacking energy: -127.045 Base-Backbone interact. energy: -1.045 local terms energy: -125.035434 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -30.686 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: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -409.272654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.272654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.272654 (E_RNA) where: Base-Base interactions energy: -286.099 where: short stacking energy: -118.932 Base-Backbone interact. energy: 0.950 local terms energy: -124.123893 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -38.531 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: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -321.039793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.039793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.039793 (E_RNA) where: Base-Base interactions energy: -204.827 where: short stacking energy: -102.621 Base-Backbone interact. energy: 1.439 local terms energy: -117.652085 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -22.036 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: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -152.802154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.802154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.802154 (E_RNA) where: Base-Base interactions energy: -74.925 where: short stacking energy: -56.298 Base-Backbone interact. energy: -0.169 local terms energy: -77.708255 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -5.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -142.547581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.547581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.547581 (E_RNA) where: Base-Base interactions energy: -55.688 where: short stacking energy: -43.512 Base-Backbone interact. energy: -0.568 local terms energy: -86.291629 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -19.564 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: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -540.384430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.384430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.384430 (E_RNA) where: Base-Base interactions energy: -374.203 where: short stacking energy: -164.030 Base-Backbone interact. energy: -0.334 local terms energy: -165.847616 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -46.411 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: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -523.138495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.138495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.138495 (E_RNA) where: Base-Base interactions energy: -365.749 where: short stacking energy: -151.620 Base-Backbone interact. energy: 0.759 local terms energy: -158.148419 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -491.223921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.223921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.223921 (E_RNA) where: Base-Base interactions energy: -327.410 where: short stacking energy: -140.595 Base-Backbone interact. energy: -1.313 local terms energy: -162.500953 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -464.156392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.156392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.156392 (E_RNA) where: Base-Base interactions energy: -315.993 where: short stacking energy: -140.892 Base-Backbone interact. energy: -0.784 local terms energy: -147.378906 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -472.092126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.092126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.092126 (E_RNA) where: Base-Base interactions energy: -339.574 where: short stacking energy: -145.845 Base-Backbone interact. energy: 0.551 local terms energy: -133.069183 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -427.741929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.741929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.741929 (E_RNA) where: Base-Base interactions energy: -292.714 where: short stacking energy: -123.876 Base-Backbone interact. energy: -0.973 local terms energy: -134.054886 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -29.898 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: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -426.026123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.026123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.026123 (E_RNA) where: Base-Base interactions energy: -294.009 where: short stacking energy: -128.039 Base-Backbone interact. energy: -0.184 local terms energy: -131.833888 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -309.070356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.070356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.070356 (E_RNA) where: Base-Base interactions energy: -205.567 where: short stacking energy: -91.434 Base-Backbone interact. energy: -0.611 local terms energy: -102.892147 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -20.653 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: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -162.976798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.976798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.976798 (E_RNA) where: Base-Base interactions energy: -66.059 where: short stacking energy: -58.995 Base-Backbone interact. energy: -0.330 local terms energy: -96.587626 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -11.214 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: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -191.956708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.956708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.956708 (E_RNA) where: Base-Base interactions energy: -113.906 where: short stacking energy: -65.999 Base-Backbone interact. energy: -1.153 local terms energy: -76.897758 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -10.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -541.075086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.075086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.075086 (E_RNA) where: Base-Base interactions energy: -392.255 where: short stacking energy: -157.122 Base-Backbone interact. energy: -1.252 local terms energy: -147.567718 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -49.165 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: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -502.410953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.410953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.410953 (E_RNA) where: Base-Base interactions energy: -341.587 where: short stacking energy: -147.232 Base-Backbone interact. energy: -0.387 local terms energy: -160.436818 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -515.017856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.017856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.017856 (E_RNA) where: Base-Base interactions energy: -360.533 where: short stacking energy: -153.880 Base-Backbone interact. energy: -0.338 local terms energy: -154.147527 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -44.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -491.066412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.066412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.066412 (E_RNA) where: Base-Base interactions energy: -346.816 where: short stacking energy: -151.194 Base-Backbone interact. energy: -1.043 local terms energy: -143.207919 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -36.782 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: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -467.249473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.249473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.249473 (E_RNA) where: Base-Base interactions energy: -315.111 where: short stacking energy: -141.814 Base-Backbone interact. energy: -0.079 local terms energy: -152.058642 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -444.274326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.274326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.274326 (E_RNA) where: Base-Base interactions energy: -304.344 where: short stacking energy: -145.060 Base-Backbone interact. energy: -0.066 local terms energy: -139.864140 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -40.589 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: 447 Temperature: 1.200000 Total energy: -404.183243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.183243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.183243 (E_RNA) where: Base-Base interactions energy: -274.862 where: short stacking energy: -117.277 Base-Backbone interact. energy: -0.260 local terms energy: -129.060792 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -27.200 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: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -337.170455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.170455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.170455 (E_RNA) where: Base-Base interactions energy: -234.177 where: short stacking energy: -97.947 Base-Backbone interact. energy: -0.447 local terms energy: -102.546436 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -17.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -153.376660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.376660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.376660 (E_RNA) where: Base-Base interactions energy: -44.899 where: short stacking energy: -41.663 Base-Backbone interact. energy: -0.328 local terms energy: -108.149341 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -6.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -195.520472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.520472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.520472 (E_RNA) where: Base-Base interactions energy: -104.166 where: short stacking energy: -58.241 Base-Backbone interact. energy: 0.312 local terms energy: -91.666767 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -5.145 tors. eta vs tors. theta energy: -7.392 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: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -539.776694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.776694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.776694 (E_RNA) where: Base-Base interactions energy: -377.000 where: short stacking energy: -164.766 Base-Backbone interact. energy: -0.178 local terms energy: -162.598128 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -50.722 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: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -489.120329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.120329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.120329 (E_RNA) where: Base-Base interactions energy: -339.785 where: short stacking energy: -140.567 Base-Backbone interact. energy: -0.610 local terms energy: -148.725982 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -484.472102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.472102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.472102 (E_RNA) where: Base-Base interactions energy: -336.604 where: short stacking energy: -140.902 Base-Backbone interact. energy: -0.412 local terms energy: -147.456787 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -37.893 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: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -500.811522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.811522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.811522 (E_RNA) where: Base-Base interactions energy: -355.213 where: short stacking energy: -148.241 Base-Backbone interact. energy: -0.416 local terms energy: -145.183005 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -470.354636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.354636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.354636 (E_RNA) where: Base-Base interactions energy: -310.177 where: short stacking energy: -141.737 Base-Backbone interact. energy: 0.493 local terms energy: -160.670914 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -433.479563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.479563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.479563 (E_RNA) where: Base-Base interactions energy: -304.635 where: short stacking energy: -134.818 Base-Backbone interact. energy: -0.243 local terms energy: -128.602125 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -34.068 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: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -413.527291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.527291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.527291 (E_RNA) where: Base-Base interactions energy: -275.418 where: short stacking energy: -113.325 Base-Backbone interact. energy: -0.075 local terms energy: -138.033701 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -32.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -330.415927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.415927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.415927 (E_RNA) where: Base-Base interactions energy: -210.673 where: short stacking energy: -108.001 Base-Backbone interact. energy: -0.652 local terms energy: -119.090957 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -22.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -271.746890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.746890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.746890 (E_RNA) where: Base-Base interactions energy: -165.071 where: short stacking energy: -77.715 Base-Backbone interact. energy: 0.663 local terms energy: -107.339313 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -9.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -144.171836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.171836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.171836 (E_RNA) where: Base-Base interactions energy: -46.076 where: short stacking energy: -39.188 Base-Backbone interact. energy: -0.542 local terms energy: -97.553937 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -3.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -544.929432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.929432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.929432 (E_RNA) where: Base-Base interactions energy: -379.355 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.112 local terms energy: -165.462001 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -502.490579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.490579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.490579 (E_RNA) where: Base-Base interactions energy: -348.884 where: short stacking energy: -150.757 Base-Backbone interact. energy: -0.424 local terms energy: -153.182412 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -42.604 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: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -494.666075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.666075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.666075 (E_RNA) where: Base-Base interactions energy: -334.814 where: short stacking energy: -142.953 Base-Backbone interact. energy: -0.350 local terms energy: -159.502788 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -504.504706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.504706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.504706 (E_RNA) where: Base-Base interactions energy: -359.409 where: short stacking energy: -153.434 Base-Backbone interact. energy: -0.317 local terms energy: -144.778522 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -459.643270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.643270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.643270 (E_RNA) where: Base-Base interactions energy: -318.370 where: short stacking energy: -147.891 Base-Backbone interact. energy: -1.285 local terms energy: -139.988440 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -450.342481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.342481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.342481 (E_RNA) where: Base-Base interactions energy: -310.385 where: short stacking energy: -133.808 Base-Backbone interact. energy: -0.774 local terms energy: -139.182981 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -415.533277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.533277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.533277 (E_RNA) where: Base-Base interactions energy: -277.544 where: short stacking energy: -120.989 Base-Backbone interact. energy: -0.478 local terms energy: -137.511560 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -32.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -286.066583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.066583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.066583 (E_RNA) where: Base-Base interactions energy: -183.313 where: short stacking energy: -87.366 Base-Backbone interact. energy: 0.488 local terms energy: -103.241319 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -10.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -303.526584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.526584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.526584 (E_RNA) where: Base-Base interactions energy: -180.468 where: short stacking energy: -91.388 Base-Backbone interact. energy: 0.318 local terms energy: -123.375789 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -19.551 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: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -145.247626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.247626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.247626 (E_RNA) where: Base-Base interactions energy: -50.586 where: short stacking energy: -49.429 Base-Backbone interact. energy: 2.427 local terms energy: -97.088917 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -5.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -541.791746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.791746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.791746 (E_RNA) where: Base-Base interactions energy: -377.074 where: short stacking energy: -165.916 Base-Backbone interact. energy: -0.269 local terms energy: -164.449177 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -500.366701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.366701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.366701 (E_RNA) where: Base-Base interactions energy: -341.044 where: short stacking energy: -151.281 Base-Backbone interact. energy: -0.463 local terms energy: -158.859443 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -494.819448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.819448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.819448 (E_RNA) where: Base-Base interactions energy: -342.885 where: short stacking energy: -152.861 Base-Backbone interact. energy: -0.123 local terms energy: -151.812060 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -44.028 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: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -479.044719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.044719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.044719 (E_RNA) where: Base-Base interactions energy: -336.897 where: short stacking energy: -135.588 Base-Backbone interact. energy: -1.551 local terms energy: -140.597652 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -472.356795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.356795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.356795 (E_RNA) where: Base-Base interactions energy: -329.648 where: short stacking energy: -152.404 Base-Backbone interact. energy: -0.578 local terms energy: -142.130437 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -429.451141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.451141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.451141 (E_RNA) where: Base-Base interactions energy: -296.696 where: short stacking energy: -136.740 Base-Backbone interact. energy: -0.464 local terms energy: -132.291733 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -392.200789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.200789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.200789 (E_RNA) where: Base-Base interactions energy: -268.981 where: short stacking energy: -125.917 Base-Backbone interact. energy: 0.356 local terms energy: -123.575409 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -31.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -308.889908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.889908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.889908 (E_RNA) where: Base-Base interactions energy: -183.168 where: short stacking energy: -84.915 Base-Backbone interact. energy: -0.245 local terms energy: -125.476459 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -14.448 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: 450 Temperature: 1.300000 Total energy: -308.835802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.835802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.835802 (E_RNA) where: Base-Base interactions energy: -196.918 where: short stacking energy: -94.754 Base-Backbone interact. energy: -0.120 local terms energy: -111.798255 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -24.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -143.634381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.634381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.634381 (E_RNA) where: Base-Base interactions energy: -47.803 where: short stacking energy: -44.303 Base-Backbone interact. energy: -0.763 local terms energy: -95.069079 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: 6.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -553.148139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.148139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.148139 (E_RNA) where: Base-Base interactions energy: -386.023 where: short stacking energy: -164.018 Base-Backbone interact. energy: -1.446 local terms energy: -165.679867 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -512.651758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.651758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.651758 (E_RNA) where: Base-Base interactions energy: -356.741 where: short stacking energy: -152.508 Base-Backbone interact. energy: 0.173 local terms energy: -156.083833 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -495.444905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.444905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.444905 (E_RNA) where: Base-Base interactions energy: -334.190 where: short stacking energy: -155.950 Base-Backbone interact. energy: -0.011 local terms energy: -161.244018 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -43.742 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: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -466.240772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.240772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.240772 (E_RNA) where: Base-Base interactions energy: -314.388 where: short stacking energy: -128.779 Base-Backbone interact. energy: -0.516 local terms energy: -151.337220 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -41.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -500.279353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.279353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.279353 (E_RNA) where: Base-Base interactions energy: -359.144 where: short stacking energy: -144.421 Base-Backbone interact. energy: -0.123 local terms energy: -141.012348 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -412.996801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.996801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.996801 (E_RNA) where: Base-Base interactions energy: -271.127 where: short stacking energy: -123.640 Base-Backbone interact. energy: -0.595 local terms energy: -141.273973 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -41.369 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: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -356.147767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.147767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.147767 (E_RNA) where: Base-Base interactions energy: -231.165 where: short stacking energy: -102.387 Base-Backbone interact. energy: -0.302 local terms energy: -124.680770 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -20.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -329.536331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.536331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.536331 (E_RNA) where: Base-Base interactions energy: -208.569 where: short stacking energy: -97.723 Base-Backbone interact. energy: -0.753 local terms energy: -120.214226 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -308.041798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.041798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.041798 (E_RNA) where: Base-Base interactions energy: -218.962 where: short stacking energy: -84.245 Base-Backbone interact. energy: -0.753 local terms energy: -88.326879 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -18.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -160.302688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.302688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.302688 (E_RNA) where: Base-Base interactions energy: -63.474 where: short stacking energy: -58.967 Base-Backbone interact. energy: 0.953 local terms energy: -97.781194 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: -8.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -546.233134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.233134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.233134 (E_RNA) where: Base-Base interactions energy: -378.412 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.175 local terms energy: -167.646820 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -50.068 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: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -516.137487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.137487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.137487 (E_RNA) where: Base-Base interactions energy: -356.361 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.106 local terms energy: -159.669903 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -40.314 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: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -497.650632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.650632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.650632 (E_RNA) where: Base-Base interactions energy: -348.216 where: short stacking energy: -160.616 Base-Backbone interact. energy: -0.059 local terms energy: -149.374701 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -44.440 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: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -474.741547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.741547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.741547 (E_RNA) where: Base-Base interactions energy: -338.973 where: short stacking energy: -143.250 Base-Backbone interact. energy: -0.487 local terms energy: -135.281293 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -503.692779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.692779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.692779 (E_RNA) where: Base-Base interactions energy: -351.023 where: short stacking energy: -148.237 Base-Backbone interact. energy: -0.052 local terms energy: -152.617625 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -418.788685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.788685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.788685 (E_RNA) where: Base-Base interactions energy: -288.080 where: short stacking energy: -123.613 Base-Backbone interact. energy: -0.334 local terms energy: -130.375118 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -31.606 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: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -387.763455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.763455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.763455 (E_RNA) where: Base-Base interactions energy: -253.210 where: short stacking energy: -120.066 Base-Backbone interact. energy: -0.639 local terms energy: -133.914503 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -29.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -319.375014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.375014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.375014 (E_RNA) where: Base-Base interactions energy: -203.292 where: short stacking energy: -99.677 Base-Backbone interact. energy: -0.575 local terms energy: -115.507974 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -18.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -299.830942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.830942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.830942 (E_RNA) where: Base-Base interactions energy: -186.147 where: short stacking energy: -87.158 Base-Backbone interact. energy: -0.162 local terms energy: -113.521496 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -14.397 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: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -138.219814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.219814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.219814 (E_RNA) where: Base-Base interactions energy: -60.817 where: short stacking energy: -55.459 Base-Backbone interact. energy: -0.428 local terms energy: -76.975143 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: 1.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -541.910413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.910413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.910413 (E_RNA) where: Base-Base interactions energy: -381.665 where: short stacking energy: -162.480 Base-Backbone interact. energy: -0.154 local terms energy: -160.091546 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -42.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -502.246979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.246979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.246979 (E_RNA) where: Base-Base interactions energy: -352.446 where: short stacking energy: -149.656 Base-Backbone interact. energy: -0.583 local terms energy: -149.217543 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -41.063 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: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -490.097701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.097701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.097701 (E_RNA) where: Base-Base interactions energy: -341.440 where: short stacking energy: -141.299 Base-Backbone interact. energy: -0.567 local terms energy: -148.091101 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -40.505 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: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -484.623466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.623466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.623466 (E_RNA) where: Base-Base interactions energy: -330.899 where: short stacking energy: -137.790 Base-Backbone interact. energy: -0.166 local terms energy: -153.558294 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -44.618 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: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -468.760893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.760893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.760893 (E_RNA) where: Base-Base interactions energy: -324.375 where: short stacking energy: -144.570 Base-Backbone interact. energy: -0.155 local terms energy: -144.230819 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -415.944725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.944725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.944725 (E_RNA) where: Base-Base interactions energy: -277.579 where: short stacking energy: -121.010 Base-Backbone interact. energy: -1.039 local terms energy: -137.326053 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -379.955203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.955203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.955203 (E_RNA) where: Base-Base interactions energy: -255.792 where: short stacking energy: -123.213 Base-Backbone interact. energy: -0.240 local terms energy: -123.923271 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -305.655558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.655558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.655558 (E_RNA) where: Base-Base interactions energy: -195.424 where: short stacking energy: -93.464 Base-Backbone interact. energy: -0.817 local terms energy: -109.413883 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -12.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -304.144144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.144144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.144144 (E_RNA) where: Base-Base interactions energy: -183.764 where: short stacking energy: -87.822 Base-Backbone interact. energy: -0.074 local terms energy: -120.305733 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -15.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -157.561703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.561703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.561703 (E_RNA) where: Base-Base interactions energy: -60.191 where: short stacking energy: -43.680 Base-Backbone interact. energy: 1.763 local terms energy: -99.133158 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: 1.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -544.027432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.027432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.027432 (E_RNA) where: Base-Base interactions energy: -381.497 where: short stacking energy: -154.555 Base-Backbone interact. energy: -1.167 local terms energy: -161.363517 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -43.223 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: 454 Temperature: 0.950000 Total energy: -505.493481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.493481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.493481 (E_RNA) where: Base-Base interactions energy: -354.803 where: short stacking energy: -150.933 Base-Backbone interact. energy: -0.185 local terms energy: -150.505442 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -501.732549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.732549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.732549 (E_RNA) where: Base-Base interactions energy: -345.860 where: short stacking energy: -160.672 Base-Backbone interact. energy: -0.105 local terms energy: -155.768274 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -475.961399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.961399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.961399 (E_RNA) where: Base-Base interactions energy: -334.339 where: short stacking energy: -141.302 Base-Backbone interact. energy: 0.671 local terms energy: -142.293961 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -38.535 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: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -484.913906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.913906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.913906 (E_RNA) where: Base-Base interactions energy: -343.924 where: short stacking energy: -171.899 Base-Backbone interact. energy: -0.041 local terms energy: -140.948938 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -415.782212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.782212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.782212 (E_RNA) where: Base-Base interactions energy: -289.928 where: short stacking energy: -120.833 Base-Backbone interact. energy: -0.168 local terms energy: -125.685521 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -28.608 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: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -386.572933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.572933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.572933 (E_RNA) where: Base-Base interactions energy: -258.766 where: short stacking energy: -121.470 Base-Backbone interact. energy: -0.288 local terms energy: -127.518832 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -31.788 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: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -324.438210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.438210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.438210 (E_RNA) where: Base-Base interactions energy: -202.164 where: short stacking energy: -104.772 Base-Backbone interact. energy: -0.068 local terms energy: -122.206436 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -17.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -318.246906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.246906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.246906 (E_RNA) where: Base-Base interactions energy: -212.565 where: short stacking energy: -108.127 Base-Backbone interact. energy: -0.723 local terms energy: -104.959048 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -19.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -167.849985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.849985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.849985 (E_RNA) where: Base-Base interactions energy: -65.952 where: short stacking energy: -40.727 Base-Backbone interact. energy: 1.051 local terms energy: -102.948251 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -4.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -548.187759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.187759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.187759 (E_RNA) where: Base-Base interactions energy: -385.452 where: short stacking energy: -156.788 Base-Backbone interact. energy: -0.828 local terms energy: -161.908099 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -43.720 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: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -506.464896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.464896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.464896 (E_RNA) where: Base-Base interactions energy: -352.974 where: short stacking energy: -160.271 Base-Backbone interact. energy: -0.598 local terms energy: -152.893231 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -41.958 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: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -510.395353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.395353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.395353 (E_RNA) where: Base-Base interactions energy: -360.606 where: short stacking energy: -148.159 Base-Backbone interact. energy: -0.253 local terms energy: -149.536431 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -456.624661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.624661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.624661 (E_RNA) where: Base-Base interactions energy: -306.411 where: short stacking energy: -127.179 Base-Backbone interact. energy: 1.509 local terms energy: -151.722337 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -477.961515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.961515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.961515 (E_RNA) where: Base-Base interactions energy: -328.099 where: short stacking energy: -129.849 Base-Backbone interact. energy: -0.540 local terms energy: -149.321921 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -41.045 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: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -425.626188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.626188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.626188 (E_RNA) where: Base-Base interactions energy: -278.737 where: short stacking energy: -125.396 Base-Backbone interact. energy: -0.416 local terms energy: -146.473897 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -401.238904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.238904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.238904 (E_RNA) where: Base-Base interactions energy: -265.402 where: short stacking energy: -121.763 Base-Backbone interact. energy: -0.617 local terms energy: -135.219319 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -27.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -316.925595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.925595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.925595 (E_RNA) where: Base-Base interactions energy: -211.920 where: short stacking energy: -93.548 Base-Backbone interact. energy: 0.943 local terms energy: -105.948894 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -16.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -300.030672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.030672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.030672 (E_RNA) where: Base-Base interactions energy: -184.724 where: short stacking energy: -91.694 Base-Backbone interact. energy: -0.720 local terms energy: -114.586304 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -19.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -170.838917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.838917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.838917 (E_RNA) where: Base-Base interactions energy: -88.473 where: short stacking energy: -52.721 Base-Backbone interact. energy: -0.216 local terms energy: -82.150123 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -3.490 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: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -556.571701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.571701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.571701 (E_RNA) where: Base-Base interactions energy: -384.544 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.491 local terms energy: -171.535927 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -47.369 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: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -501.804884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.804884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.804884 (E_RNA) where: Base-Base interactions energy: -339.068 where: short stacking energy: -159.024 Base-Backbone interact. energy: -1.358 local terms energy: -161.378848 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -505.289669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.289669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.289669 (E_RNA) where: Base-Base interactions energy: -347.715 where: short stacking energy: -142.748 Base-Backbone interact. energy: 0.965 local terms energy: -158.539469 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -484.183736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.183736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.183736 (E_RNA) where: Base-Base interactions energy: -343.748 where: short stacking energy: -146.639 Base-Backbone interact. energy: -0.964 local terms energy: -139.471248 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -426.495170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.495170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.495170 (E_RNA) where: Base-Base interactions energy: -288.006 where: short stacking energy: -131.519 Base-Backbone interact. energy: -0.330 local terms energy: -138.159201 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -472.858554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.858554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.858554 (E_RNA) where: Base-Base interactions energy: -329.619 where: short stacking energy: -148.337 Base-Backbone interact. energy: 0.665 local terms energy: -143.904265 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -41.988 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: 456 Temperature: 1.200000 Total energy: -412.581188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.581188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.581188 (E_RNA) where: Base-Base interactions energy: -284.588 where: short stacking energy: -108.334 Base-Backbone interact. energy: -0.788 local terms energy: -127.205857 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -28.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -321.150900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.150900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.150900 (E_RNA) where: Base-Base interactions energy: -190.634 where: short stacking energy: -90.427 Base-Backbone interact. energy: -0.234 local terms energy: -130.281981 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -18.533 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: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -301.055233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.055233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.055233 (E_RNA) where: Base-Base interactions energy: -190.316 where: short stacking energy: -93.861 Base-Backbone interact. energy: -0.531 local terms energy: -110.208032 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -21.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -146.092513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.092513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.092513 (E_RNA) where: Base-Base interactions energy: -51.128 where: short stacking energy: -38.876 Base-Backbone interact. energy: -0.436 local terms energy: -94.528931 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: 5.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -549.559477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.559477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.559477 (E_RNA) where: Base-Base interactions energy: -381.255 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.646 local terms energy: -167.658594 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -506.990809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.990809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.990809 (E_RNA) where: Base-Base interactions energy: -335.760 where: short stacking energy: -155.136 Base-Backbone interact. energy: -0.031 local terms energy: -171.199348 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -516.908488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.908488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.908488 (E_RNA) where: Base-Base interactions energy: -351.059 where: short stacking energy: -165.024 Base-Backbone interact. energy: 0.724 local terms energy: -166.573887 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -54.038 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: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -496.011723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.011723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.011723 (E_RNA) where: Base-Base interactions energy: -350.835 where: short stacking energy: -152.021 Base-Backbone interact. energy: -0.307 local terms energy: -144.869919 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -409.302886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.302886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.302886 (E_RNA) where: Base-Base interactions energy: -264.310 where: short stacking energy: -141.224 Base-Backbone interact. energy: -0.405 local terms energy: -144.587365 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -34.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -467.845503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.845503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.845503 (E_RNA) where: Base-Base interactions energy: -316.867 where: short stacking energy: -146.912 Base-Backbone interact. energy: -0.741 local terms energy: -150.237483 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -411.178383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.178383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.178383 (E_RNA) where: Base-Base interactions energy: -292.077 where: short stacking energy: -132.708 Base-Backbone interact. energy: -1.531 local terms energy: -117.570512 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -335.325950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.325950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.325950 (E_RNA) where: Base-Base interactions energy: -213.036 where: short stacking energy: -105.640 Base-Backbone interact. energy: 0.729 local terms energy: -123.019246 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -27.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -303.447585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.447585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.447585 (E_RNA) where: Base-Base interactions energy: -208.566 where: short stacking energy: -88.836 Base-Backbone interact. energy: -0.897 local terms energy: -93.984931 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -11.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -146.029765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.029765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.029765 (E_RNA) where: Base-Base interactions energy: -48.986 where: short stacking energy: -49.737 Base-Backbone interact. energy: -2.019 local terms energy: -95.025057 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: 2.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -541.623259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.623259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.623259 (E_RNA) where: Base-Base interactions energy: -371.026 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.032 local terms energy: -170.565861 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -504.280335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.280335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.280335 (E_RNA) where: Base-Base interactions energy: -340.468 where: short stacking energy: -143.172 Base-Backbone interact. energy: -0.198 local terms energy: -163.613801 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -529.639931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.639931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.639931 (E_RNA) where: Base-Base interactions energy: -359.910 where: short stacking energy: -152.778 Base-Backbone interact. energy: -1.226 local terms energy: -168.504075 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -48.524 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: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -476.696982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.696982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.696982 (E_RNA) where: Base-Base interactions energy: -327.324 where: short stacking energy: -139.024 Base-Backbone interact. energy: -1.442 local terms energy: -147.930409 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -437.571057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.571057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.571057 (E_RNA) where: Base-Base interactions energy: -300.659 where: short stacking energy: -141.615 Base-Backbone interact. energy: -0.649 local terms energy: -136.262996 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -41.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -435.481879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.481879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.481879 (E_RNA) where: Base-Base interactions energy: -291.302 where: short stacking energy: -134.296 Base-Backbone interact. energy: -0.106 local terms energy: -144.074236 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -437.590785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.590785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.590785 (E_RNA) where: Base-Base interactions energy: -305.111 where: short stacking energy: -131.839 Base-Backbone interact. energy: -0.338 local terms energy: -132.140955 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -28.207 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: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -299.801725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.801725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.801725 (E_RNA) where: Base-Base interactions energy: -191.125 where: short stacking energy: -94.261 Base-Backbone interact. energy: -0.411 local terms energy: -108.265528 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -19.626 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: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -283.105861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.105861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.105861 (E_RNA) where: Base-Base interactions energy: -172.827 where: short stacking energy: -78.864 Base-Backbone interact. energy: -0.090 local terms energy: -110.188983 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -8.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -145.265124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.265124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.265124 (E_RNA) where: Base-Base interactions energy: -60.201 where: short stacking energy: -35.667 Base-Backbone interact. energy: 0.123 local terms energy: -85.186865 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -3.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -541.097296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.097296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.097296 (E_RNA) where: Base-Base interactions energy: -376.061 where: short stacking energy: -160.317 Base-Backbone interact. energy: -0.726 local terms energy: -164.311081 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -533.961878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.961878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.961878 (E_RNA) where: Base-Base interactions energy: -377.465 where: short stacking energy: -163.813 Base-Backbone interact. energy: -0.179 local terms energy: -156.318109 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -497.963723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.963723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.963723 (E_RNA) where: Base-Base interactions energy: -338.710 where: short stacking energy: -156.500 Base-Backbone interact. energy: -0.258 local terms energy: -158.995938 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -494.214135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.214135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.214135 (E_RNA) where: Base-Base interactions energy: -343.357 where: short stacking energy: -150.820 Base-Backbone interact. energy: -0.429 local terms energy: -150.427689 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -444.428818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.428818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.428818 (E_RNA) where: Base-Base interactions energy: -299.461 where: short stacking energy: -143.210 Base-Backbone interact. energy: -0.016 local terms energy: -144.952461 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -434.472456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.472456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.472456 (E_RNA) where: Base-Base interactions energy: -304.558 where: short stacking energy: -115.673 Base-Backbone interact. energy: -0.870 local terms energy: -129.044392 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -436.158183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.158183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.158183 (E_RNA) where: Base-Base interactions energy: -298.071 where: short stacking energy: -139.460 Base-Backbone interact. energy: -0.024 local terms energy: -138.062704 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -307.549135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.549135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.549135 (E_RNA) where: Base-Base interactions energy: -204.604 where: short stacking energy: -109.877 Base-Backbone interact. energy: 1.071 local terms energy: -104.016053 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -20.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -262.403389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.403389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.403389 (E_RNA) where: Base-Base interactions energy: -161.480 where: short stacking energy: -78.149 Base-Backbone interact. energy: -1.921 local terms energy: -99.002932 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -14.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -159.171045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.171045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.171045 (E_RNA) where: Base-Base interactions energy: -76.100 where: short stacking energy: -52.108 Base-Backbone interact. energy: 2.335 local terms energy: -85.406148 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -4.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -549.025087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.025087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.025087 (E_RNA) where: Base-Base interactions energy: -384.104 where: short stacking energy: -165.384 Base-Backbone interact. energy: -0.877 local terms energy: -164.043822 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -525.561649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.561649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.561649 (E_RNA) where: Base-Base interactions energy: -353.736 where: short stacking energy: -159.543 Base-Backbone interact. energy: -0.002 local terms energy: -171.823144 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -493.642954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.642954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.642954 (E_RNA) where: Base-Base interactions energy: -333.827 where: short stacking energy: -151.626 Base-Backbone interact. energy: -0.273 local terms energy: -159.543725 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -491.437503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.437503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.437503 (E_RNA) where: Base-Base interactions energy: -338.446 where: short stacking energy: -145.265 Base-Backbone interact. energy: -0.072 local terms energy: -152.919441 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -496.007377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.007377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.007377 (E_RNA) where: Base-Base interactions energy: -339.452 where: short stacking energy: -137.408 Base-Backbone interact. energy: -0.873 local terms energy: -155.683045 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -449.134162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.134162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.134162 (E_RNA) where: Base-Base interactions energy: -297.767 where: short stacking energy: -135.691 Base-Backbone interact. energy: -0.378 local terms energy: -150.989819 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -448.417270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.417270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.417270 (E_RNA) where: Base-Base interactions energy: -300.330 where: short stacking energy: -127.630 Base-Backbone interact. energy: 0.838 local terms energy: -148.925317 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -38.486 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: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -324.258933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.258933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.258933 (E_RNA) where: Base-Base interactions energy: -207.563 where: short stacking energy: -102.602 Base-Backbone interact. energy: -0.500 local terms energy: -116.195855 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -24.151 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: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -279.979862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.979862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.979862 (E_RNA) where: Base-Base interactions energy: -187.815 where: short stacking energy: -85.040 Base-Backbone interact. energy: -1.428 local terms energy: -90.737129 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -4.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -162.000375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.000375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.000375 (E_RNA) where: Base-Base interactions energy: -74.091 where: short stacking energy: -41.248 Base-Backbone interact. energy: -0.707 local terms energy: -87.202917 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -1.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -540.092970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.092970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.092970 (E_RNA) where: Base-Base interactions energy: -385.281 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.251 local terms energy: -154.560852 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -525.977188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.977188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.977188 (E_RNA) where: Base-Base interactions energy: -365.620 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.258 local terms energy: -160.099759 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -473.110803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.110803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.110803 (E_RNA) where: Base-Base interactions energy: -332.212 where: short stacking energy: -152.236 Base-Backbone interact. energy: -0.289 local terms energy: -140.610137 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -35.519 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: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -496.420925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.420925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.420925 (E_RNA) where: Base-Base interactions energy: -346.878 where: short stacking energy: -145.997 Base-Backbone interact. energy: -1.187 local terms energy: -148.355358 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -473.806286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.806286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.806286 (E_RNA) where: Base-Base interactions energy: -328.064 where: short stacking energy: -130.887 Base-Backbone interact. energy: -0.146 local terms energy: -145.597131 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -439.885424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.885424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.885424 (E_RNA) where: Base-Base interactions energy: -306.213 where: short stacking energy: -148.760 Base-Backbone interact. energy: -0.034 local terms energy: -133.638313 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -417.842756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.842756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.842756 (E_RNA) where: Base-Base interactions energy: -291.912 where: short stacking energy: -125.438 Base-Backbone interact. energy: -0.022 local terms energy: -125.908793 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -309.335375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.335375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.335375 (E_RNA) where: Base-Base interactions energy: -209.818 where: short stacking energy: -98.632 Base-Backbone interact. energy: 0.690 local terms energy: -100.208089 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -17.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -276.084351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.084351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.084351 (E_RNA) where: Base-Base interactions energy: -178.670 where: short stacking energy: -81.753 Base-Backbone interact. energy: -0.507 local terms energy: -96.907404 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -13.062 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: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -163.941259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.941259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.941259 (E_RNA) where: Base-Base interactions energy: -83.393 where: short stacking energy: -59.557 Base-Backbone interact. energy: -0.953 local terms energy: -79.594934 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -6.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -535.821818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.821818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.821818 (E_RNA) where: Base-Base interactions energy: -361.145 where: short stacking energy: -152.677 Base-Backbone interact. energy: -0.002 local terms energy: -174.674524 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -535.837425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.837425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.837425 (E_RNA) where: Base-Base interactions energy: -373.042 where: short stacking energy: -157.362 Base-Backbone interact. energy: -0.177 local terms energy: -162.617573 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -512.708740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.708740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.708740 (E_RNA) where: Base-Base interactions energy: -365.413 where: short stacking energy: -147.324 Base-Backbone interact. energy: -1.383 local terms energy: -145.912111 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -472.195509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.195509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.195509 (E_RNA) where: Base-Base interactions energy: -316.443 where: short stacking energy: -143.277 Base-Backbone interact. energy: -0.779 local terms energy: -154.972830 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -42.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -464.674907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.674907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.674907 (E_RNA) where: Base-Base interactions energy: -330.372 where: short stacking energy: -143.376 Base-Backbone interact. energy: 1.163 local terms energy: -135.465125 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -30.374 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: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -445.560186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.560186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.560186 (E_RNA) where: Base-Base interactions energy: -311.805 where: short stacking energy: -139.165 Base-Backbone interact. energy: -0.379 local terms energy: -133.376328 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -441.042509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.042509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.042509 (E_RNA) where: Base-Base interactions energy: -297.179 where: short stacking energy: -138.163 Base-Backbone interact. energy: -0.265 local terms energy: -143.598405 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -321.757861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.757861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.757861 (E_RNA) where: Base-Base interactions energy: -198.211 where: short stacking energy: -100.314 Base-Backbone interact. energy: 0.007 local terms energy: -123.553906 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -18.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -277.472001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.472001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.472001 (E_RNA) where: Base-Base interactions energy: -174.072 where: short stacking energy: -76.552 Base-Backbone interact. energy: -1.652 local terms energy: -101.748102 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -6.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -152.611193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.611193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.611193 (E_RNA) where: Base-Base interactions energy: -59.640 where: short stacking energy: -55.845 Base-Backbone interact. energy: -1.379 local terms energy: -91.592712 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: 3.219 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: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -543.501948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.501948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.501948 (E_RNA) where: Base-Base interactions energy: -366.938 where: short stacking energy: -171.016 Base-Backbone interact. energy: -0.155 local terms energy: -176.409351 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -525.053604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.053604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.053604 (E_RNA) where: Base-Base interactions energy: -366.181 where: short stacking energy: -161.609 Base-Backbone interact. energy: -0.218 local terms energy: -158.654833 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -512.370051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.370051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.370051 (E_RNA) where: Base-Base interactions energy: -358.538 where: short stacking energy: -156.245 Base-Backbone interact. energy: -0.453 local terms energy: -153.379302 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -463.191203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.191203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.191203 (E_RNA) where: Base-Base interactions energy: -333.707 where: short stacking energy: -132.190 Base-Backbone interact. energy: -2.361 local terms energy: -127.123094 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -32.079 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: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -464.375897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.375897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.375897 (E_RNA) where: Base-Base interactions energy: -320.057 where: short stacking energy: -139.749 Base-Backbone interact. energy: -0.043 local terms energy: -144.275900 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -456.259707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.259707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.259707 (E_RNA) where: Base-Base interactions energy: -321.385 where: short stacking energy: -140.468 Base-Backbone interact. energy: -0.471 local terms energy: -134.404242 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -433.447722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.447722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.447722 (E_RNA) where: Base-Base interactions energy: -282.826 where: short stacking energy: -127.440 Base-Backbone interact. energy: -0.599 local terms energy: -150.023157 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -38.944 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: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -326.159312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.159312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.159312 (E_RNA) where: Base-Base interactions energy: -215.618 where: short stacking energy: -99.347 Base-Backbone interact. energy: -0.399 local terms energy: -110.141970 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -17.434 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: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -294.894308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.894308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.894308 (E_RNA) where: Base-Base interactions energy: -177.020 where: short stacking energy: -85.330 Base-Backbone interact. energy: -0.916 local terms energy: -116.957634 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -12.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -152.715963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.715963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.715963 (E_RNA) where: Base-Base interactions energy: -63.791 where: short stacking energy: -55.339 Base-Backbone interact. energy: -0.087 local terms energy: -88.837201 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: -4.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -527.641468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.641468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.641468 (E_RNA) where: Base-Base interactions energy: -364.019 where: short stacking energy: -169.243 Base-Backbone interact. energy: -0.393 local terms energy: -163.229402 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -528.607530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.607530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.607530 (E_RNA) where: Base-Base interactions energy: -373.365 where: short stacking energy: -157.123 Base-Backbone interact. energy: -0.007 local terms energy: -155.235821 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -476.384874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.384874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.384874 (E_RNA) where: Base-Base interactions energy: -332.213 where: short stacking energy: -138.263 Base-Backbone interact. energy: 2.610 local terms energy: -146.781967 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -493.999979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.999979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.999979 (E_RNA) where: Base-Base interactions energy: -345.333 where: short stacking energy: -143.279 Base-Backbone interact. energy: 2.570 local terms energy: -151.236923 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -473.841457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.841457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.841457 (E_RNA) where: Base-Base interactions energy: -325.061 where: short stacking energy: -153.532 Base-Backbone interact. energy: -0.877 local terms energy: -147.902963 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -455.695663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.695663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.695663 (E_RNA) where: Base-Base interactions energy: -302.579 where: short stacking energy: -138.550 Base-Backbone interact. energy: -0.007 local terms energy: -153.110048 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -434.006399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.006399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.006399 (E_RNA) where: Base-Base interactions energy: -291.573 where: short stacking energy: -129.768 Base-Backbone interact. energy: -0.918 local terms energy: -141.515226 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -20.810 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: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -318.245797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.245797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.245797 (E_RNA) where: Base-Base interactions energy: -193.506 where: short stacking energy: -89.667 Base-Backbone interact. energy: -0.495 local terms energy: -124.244275 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -18.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -294.611334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.611334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.611334 (E_RNA) where: Base-Base interactions energy: -181.428 where: short stacking energy: -83.057 Base-Backbone interact. energy: -0.608 local terms energy: -112.576151 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -16.680 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: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -139.250605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.250605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.250605 (E_RNA) where: Base-Base interactions energy: -58.708 where: short stacking energy: -48.814 Base-Backbone interact. energy: -0.402 local terms energy: -80.139931 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: 5.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -517.572060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.572060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.572060 (E_RNA) where: Base-Base interactions energy: -351.751 where: short stacking energy: -152.436 Base-Backbone interact. energy: -0.236 local terms energy: -165.584528 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -537.294319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.294319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.294319 (E_RNA) where: Base-Base interactions energy: -372.563 where: short stacking energy: -165.560 Base-Backbone interact. energy: -0.460 local terms energy: -164.271347 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -47.829 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: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -497.284186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.284186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.284186 (E_RNA) where: Base-Base interactions energy: -336.453 where: short stacking energy: -148.212 Base-Backbone interact. energy: -0.873 local terms energy: -159.957906 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -480.699493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.699493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.699493 (E_RNA) where: Base-Base interactions energy: -336.463 where: short stacking energy: -153.749 Base-Backbone interact. energy: -0.151 local terms energy: -144.086089 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -492.288269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.288269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.288269 (E_RNA) where: Base-Base interactions energy: -338.962 where: short stacking energy: -148.338 Base-Backbone interact. energy: -0.136 local terms energy: -153.190662 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -461.056368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.056368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.056368 (E_RNA) where: Base-Base interactions energy: -309.373 where: short stacking energy: -153.318 Base-Backbone interact. energy: -0.177 local terms energy: -151.506642 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -463.432316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.432316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.432316 (E_RNA) where: Base-Base interactions energy: -317.009 where: short stacking energy: -145.746 Base-Backbone interact. energy: -0.721 local terms energy: -145.702096 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -311.782869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.782869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.782869 (E_RNA) where: Base-Base interactions energy: -201.242 where: short stacking energy: -107.045 Base-Backbone interact. energy: -0.456 local terms energy: -110.084467 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -19.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -336.316204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.316204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.316204 (E_RNA) where: Base-Base interactions energy: -239.104 where: short stacking energy: -94.796 Base-Backbone interact. energy: -0.492 local terms energy: -96.719895 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -16.558 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: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -155.644677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.644677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.644677 (E_RNA) where: Base-Base interactions energy: -56.173 where: short stacking energy: -49.749 Base-Backbone interact. energy: -0.992 local terms energy: -98.479719 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -5.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -536.203546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.203546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.203546 (E_RNA) where: Base-Base interactions energy: -374.754 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.053 local terms energy: -161.396872 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -517.149619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.149619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.149619 (E_RNA) where: Base-Base interactions energy: -352.500 where: short stacking energy: -152.666 Base-Backbone interact. energy: -1.099 local terms energy: -163.551187 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -46.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -494.944722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.944722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.944722 (E_RNA) where: Base-Base interactions energy: -340.196 where: short stacking energy: -150.990 Base-Backbone interact. energy: -0.150 local terms energy: -154.597768 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -41.640 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: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -475.470665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.470665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.470665 (E_RNA) where: Base-Base interactions energy: -341.935 where: short stacking energy: -133.703 Base-Backbone interact. energy: -0.119 local terms energy: -133.416648 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -27.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -472.682923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.682923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.682923 (E_RNA) where: Base-Base interactions energy: -333.090 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.535 local terms energy: -139.058363 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -478.170061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.170061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.170061 (E_RNA) where: Base-Base interactions energy: -336.368 where: short stacking energy: -143.763 Base-Backbone interact. energy: 0.322 local terms energy: -142.123650 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -40.293 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: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -421.302977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.302977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.302977 (E_RNA) where: Base-Base interactions energy: -289.866 where: short stacking energy: -134.080 Base-Backbone interact. energy: -0.067 local terms energy: -131.369697 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -319.854199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.854199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.854199 (E_RNA) where: Base-Base interactions energy: -210.495 where: short stacking energy: -106.267 Base-Backbone interact. energy: -0.789 local terms energy: -108.570428 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -18.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -301.549526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.549526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.549526 (E_RNA) where: Base-Base interactions energy: -192.830 where: short stacking energy: -80.486 Base-Backbone interact. energy: -0.004 local terms energy: -108.715286 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -18.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -151.515052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.515052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.515052 (E_RNA) where: Base-Base interactions energy: -61.905 where: short stacking energy: -42.745 Base-Backbone interact. energy: -1.047 local terms energy: -88.562921 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: 0.755 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: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -531.208572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.208572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.208572 (E_RNA) where: Base-Base interactions energy: -377.083 where: short stacking energy: -156.994 Base-Backbone interact. energy: -0.398 local terms energy: -153.727169 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -502.748396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.748396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.748396 (E_RNA) where: Base-Base interactions energy: -341.427 where: short stacking energy: -152.388 Base-Backbone interact. energy: -0.136 local terms energy: -161.185515 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -511.086170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.086170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.086170 (E_RNA) where: Base-Base interactions energy: -352.450 where: short stacking energy: -148.234 Base-Backbone interact. energy: -0.125 local terms energy: -158.510389 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -496.020092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.020092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.020092 (E_RNA) where: Base-Base interactions energy: -354.062 where: short stacking energy: -142.662 Base-Backbone interact. energy: -0.599 local terms energy: -141.359133 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -459.804601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.804601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.804601 (E_RNA) where: Base-Base interactions energy: -316.372 where: short stacking energy: -138.480 Base-Backbone interact. energy: 0.200 local terms energy: -143.632871 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -502.545172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.545172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.545172 (E_RNA) where: Base-Base interactions energy: -348.088 where: short stacking energy: -151.883 Base-Backbone interact. energy: -0.220 local terms energy: -154.237067 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -420.617780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.617780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.617780 (E_RNA) where: Base-Base interactions energy: -300.515 where: short stacking energy: -129.139 Base-Backbone interact. energy: 0.157 local terms energy: -120.259839 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -308.849604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.849604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.849604 (E_RNA) where: Base-Base interactions energy: -207.232 where: short stacking energy: -90.758 Base-Backbone interact. energy: -0.491 local terms energy: -101.127098 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -14.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -294.682471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.682471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.682471 (E_RNA) where: Base-Base interactions energy: -185.679 where: short stacking energy: -88.917 Base-Backbone interact. energy: -0.310 local terms energy: -108.692530 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -15.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -144.499131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.499131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.499131 (E_RNA) where: Base-Base interactions energy: -53.024 where: short stacking energy: -40.401 Base-Backbone interact. energy: -1.308 local terms energy: -90.167079 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: 7.562 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: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -528.910426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.910426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.910426 (E_RNA) where: Base-Base interactions energy: -371.307 where: short stacking energy: -159.262 Base-Backbone interact. energy: -0.010 local terms energy: -157.594078 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -496.868436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.868436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.868436 (E_RNA) where: Base-Base interactions energy: -338.827 where: short stacking energy: -157.714 Base-Backbone interact. energy: -0.021 local terms energy: -158.020484 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -45.033 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: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -501.005776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.005776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.005776 (E_RNA) where: Base-Base interactions energy: -350.330 where: short stacking energy: -158.490 Base-Backbone interact. energy: -0.029 local terms energy: -150.645929 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -478.431674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.431674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.431674 (E_RNA) where: Base-Base interactions energy: -313.968 where: short stacking energy: -143.552 Base-Backbone interact. energy: -1.237 local terms energy: -163.227105 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -492.250700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.250700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.250700 (E_RNA) where: Base-Base interactions energy: -334.139 where: short stacking energy: -147.470 Base-Backbone interact. energy: -1.873 local terms energy: -156.237890 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -39.950 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: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -464.437841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.437841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.437841 (E_RNA) where: Base-Base interactions energy: -310.581 where: short stacking energy: -139.333 Base-Backbone interact. energy: -0.655 local terms energy: -153.202480 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -396.269196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.269196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.269196 (E_RNA) where: Base-Base interactions energy: -257.891 where: short stacking energy: -116.450 Base-Backbone interact. energy: -0.667 local terms energy: -137.711361 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -323.867052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.867052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.867052 (E_RNA) where: Base-Base interactions energy: -203.508 where: short stacking energy: -107.111 Base-Backbone interact. energy: -0.428 local terms energy: -119.930628 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -26.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -293.591017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.591017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.591017 (E_RNA) where: Base-Base interactions energy: -179.388 where: short stacking energy: -75.951 Base-Backbone interact. energy: -0.065 local terms energy: -114.137105 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -14.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -150.808094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.808094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.808094 (E_RNA) where: Base-Base interactions energy: -59.797 where: short stacking energy: -52.330 Base-Backbone interact. energy: 0.738 local terms energy: -91.748593 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -4.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -537.010045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.010045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.010045 (E_RNA) where: Base-Base interactions energy: -374.210 where: short stacking energy: -151.963 Base-Backbone interact. energy: -0.973 local terms energy: -161.826774 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -502.730156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.730156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.730156 (E_RNA) where: Base-Base interactions energy: -344.584 where: short stacking energy: -157.002 Base-Backbone interact. energy: -0.214 local terms energy: -157.933052 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -513.658394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.658394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.658394 (E_RNA) where: Base-Base interactions energy: -348.942 where: short stacking energy: -151.184 Base-Backbone interact. energy: -1.422 local terms energy: -163.293802 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -45.897 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: 469 Temperature: 1.050000 Total energy: -487.319283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.319283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.319283 (E_RNA) where: Base-Base interactions energy: -339.185 where: short stacking energy: -145.036 Base-Backbone interact. energy: -0.218 local terms energy: -147.916474 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -481.789218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.789218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.789218 (E_RNA) where: Base-Base interactions energy: -338.624 where: short stacking energy: -144.207 Base-Backbone interact. energy: -0.127 local terms energy: -143.038248 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -37.945 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: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -447.093093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.093093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.093093 (E_RNA) where: Base-Base interactions energy: -293.808 where: short stacking energy: -119.426 Base-Backbone interact. energy: -0.255 local terms energy: -153.030007 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -394.294577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.294577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.294577 (E_RNA) where: Base-Base interactions energy: -261.152 where: short stacking energy: -118.081 Base-Backbone interact. energy: -0.196 local terms energy: -132.946460 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -34.133 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: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -322.306260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.306260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.306260 (E_RNA) where: Base-Base interactions energy: -227.148 where: short stacking energy: -95.804 Base-Backbone interact. energy: -0.978 local terms energy: -94.180585 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -9.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -289.457276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.457276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.457276 (E_RNA) where: Base-Base interactions energy: -182.324 where: short stacking energy: -88.079 Base-Backbone interact. energy: -0.247 local terms energy: -106.886316 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -7.123 tors. eta vs tors. theta energy: -16.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -155.134379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.134379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.134379 (E_RNA) where: Base-Base interactions energy: -77.679 where: short stacking energy: -61.099 Base-Backbone interact. energy: -0.367 local terms energy: -77.088070 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -509.352674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.352674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.352674 (E_RNA) where: Base-Base interactions energy: -348.139 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.006 local terms energy: -161.208363 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -46.254 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: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -534.837112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.837112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.837112 (E_RNA) where: Base-Base interactions energy: -350.208 where: short stacking energy: -167.568 Base-Backbone interact. energy: 0.375 local terms energy: -185.003656 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -55.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -506.193677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.193677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.193677 (E_RNA) where: Base-Base interactions energy: -363.499 where: short stacking energy: -143.230 Base-Backbone interact. energy: 3.461 local terms energy: -146.155861 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -493.959423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.959423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.959423 (E_RNA) where: Base-Base interactions energy: -348.984 where: short stacking energy: -152.006 Base-Backbone interact. energy: 0.892 local terms energy: -145.867505 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -465.593886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.593886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.593886 (E_RNA) where: Base-Base interactions energy: -324.541 where: short stacking energy: -136.344 Base-Backbone interact. energy: -0.919 local terms energy: -140.133833 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -430.863258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.863258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.863258 (E_RNA) where: Base-Base interactions energy: -281.013 where: short stacking energy: -132.044 Base-Backbone interact. energy: -0.450 local terms energy: -149.400828 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -38.660 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: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -425.018332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.018332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.018332 (E_RNA) where: Base-Base interactions energy: -282.739 where: short stacking energy: -123.225 Base-Backbone interact. energy: -0.660 local terms energy: -141.618981 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -315.858822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.858822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.858822 (E_RNA) where: Base-Base interactions energy: -197.390 where: short stacking energy: -79.289 Base-Backbone interact. energy: -1.331 local terms energy: -117.137149 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -13.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -278.818678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.818678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.818678 (E_RNA) where: Base-Base interactions energy: -179.156 where: short stacking energy: -87.719 Base-Backbone interact. energy: -0.323 local terms energy: -99.339502 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -11.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -143.280250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.280250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.280250 (E_RNA) where: Base-Base interactions energy: -70.371 where: short stacking energy: -29.955 Base-Backbone interact. energy: 1.285 local terms energy: -74.193836 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: 7.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -511.128917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.128917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.128917 (E_RNA) where: Base-Base interactions energy: -337.190 where: short stacking energy: -150.291 Base-Backbone interact. energy: -0.658 local terms energy: -173.280563 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -27.543 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: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -525.693267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.693267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.693267 (E_RNA) where: Base-Base interactions energy: -359.199 where: short stacking energy: -150.824 Base-Backbone interact. energy: -1.017 local terms energy: -165.477510 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -520.787592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.787592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.787592 (E_RNA) where: Base-Base interactions energy: -363.741 where: short stacking energy: -155.112 Base-Backbone interact. energy: -0.022 local terms energy: -157.024214 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -44.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -500.418493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.418493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.418493 (E_RNA) where: Base-Base interactions energy: -340.518 where: short stacking energy: -156.493 Base-Backbone interact. energy: -0.013 local terms energy: -159.887171 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -476.802765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.802765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.802765 (E_RNA) where: Base-Base interactions energy: -344.669 where: short stacking energy: -148.069 Base-Backbone interact. energy: -1.079 local terms energy: -131.054719 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -40.558 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: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -430.334979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.334979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.334979 (E_RNA) where: Base-Base interactions energy: -296.621 where: short stacking energy: -128.177 Base-Backbone interact. energy: 0.100 local terms energy: -133.814357 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -33.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -383.230966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.230966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.230966 (E_RNA) where: Base-Base interactions energy: -251.074 where: short stacking energy: -112.513 Base-Backbone interact. energy: -0.714 local terms energy: -131.443349 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -25.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -294.713614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.713614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.713614 (E_RNA) where: Base-Base interactions energy: -191.003 where: short stacking energy: -89.872 Base-Backbone interact. energy: -0.926 local terms energy: -102.784289 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -13.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -298.880675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.880675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.880675 (E_RNA) where: Base-Base interactions energy: -196.060 where: short stacking energy: -77.881 Base-Backbone interact. energy: -2.303 local terms energy: -100.517193 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -13.812 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: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -143.870536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.870536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.870536 (E_RNA) where: Base-Base interactions energy: -64.908 where: short stacking energy: -56.575 Base-Backbone interact. energy: 0.698 local terms energy: -79.660396 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: 4.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -538.929239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.929239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.929239 (E_RNA) where: Base-Base interactions energy: -379.440 where: short stacking energy: -153.367 Base-Backbone interact. energy: -1.005 local terms energy: -158.484689 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -512.092684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.092684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.092684 (E_RNA) where: Base-Base interactions energy: -348.063 where: short stacking energy: -158.308 Base-Backbone interact. energy: -0.116 local terms energy: -163.913423 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -540.505034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.505034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.505034 (E_RNA) where: Base-Base interactions energy: -370.663 where: short stacking energy: -152.165 Base-Backbone interact. energy: -0.314 local terms energy: -169.528704 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -493.543698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.543698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.543698 (E_RNA) where: Base-Base interactions energy: -338.487 where: short stacking energy: -142.402 Base-Backbone interact. energy: -0.678 local terms energy: -154.379395 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -497.813386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.813386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.813386 (E_RNA) where: Base-Base interactions energy: -348.903 where: short stacking energy: -156.712 Base-Backbone interact. energy: -0.471 local terms energy: -148.439565 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -40.931 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: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -448.486335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.486335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.486335 (E_RNA) where: Base-Base interactions energy: -296.785 where: short stacking energy: -125.764 Base-Backbone interact. energy: -0.000 local terms energy: -151.700933 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -378.281949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.281949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.281949 (E_RNA) where: Base-Base interactions energy: -251.944 where: short stacking energy: -117.697 Base-Backbone interact. energy: -0.217 local terms energy: -126.120963 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -31.639 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: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -318.425637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.425637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.425637 (E_RNA) where: Base-Base interactions energy: -227.219 where: short stacking energy: -88.887 Base-Backbone interact. energy: -0.024 local terms energy: -91.182607 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -8.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -282.722496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.722496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.722496 (E_RNA) where: Base-Base interactions energy: -184.496 where: short stacking energy: -76.098 Base-Backbone interact. energy: 0.369 local terms energy: -98.596156 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -17.283 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: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -145.391271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.391271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.391271 (E_RNA) where: Base-Base interactions energy: -48.306 where: short stacking energy: -35.731 Base-Backbone interact. energy: -0.432 local terms energy: -96.653386 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -1.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -538.737072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.737072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.737072 (E_RNA) where: Base-Base interactions energy: -378.109 where: short stacking energy: -152.074 Base-Backbone interact. energy: -0.726 local terms energy: -159.902542 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -530.135811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.135811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.135811 (E_RNA) where: Base-Base interactions energy: -366.744 where: short stacking energy: -157.312 Base-Backbone interact. energy: -0.110 local terms energy: -163.281613 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -510.796185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.796185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.796185 (E_RNA) where: Base-Base interactions energy: -352.012 where: short stacking energy: -162.264 Base-Backbone interact. energy: 0.214 local terms energy: -158.998175 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -493.821650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.821650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.821650 (E_RNA) where: Base-Base interactions energy: -343.022 where: short stacking energy: -152.633 Base-Backbone interact. energy: -1.137 local terms energy: -149.663548 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -504.047696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.047696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.047696 (E_RNA) where: Base-Base interactions energy: -347.034 where: short stacking energy: -162.525 Base-Backbone interact. energy: -0.616 local terms energy: -156.397431 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -415.590260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.590260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.590260 (E_RNA) where: Base-Base interactions energy: -278.163 where: short stacking energy: -122.041 Base-Backbone interact. energy: -0.775 local terms energy: -136.651973 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -427.336964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.336964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.336964 (E_RNA) where: Base-Base interactions energy: -282.877 where: short stacking energy: -139.085 Base-Backbone interact. energy: -0.922 local terms energy: -143.537512 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -45.516 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: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -311.915217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.915217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.915217 (E_RNA) where: Base-Base interactions energy: -197.500 where: short stacking energy: -87.567 Base-Backbone interact. energy: 0.164 local terms energy: -114.579030 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -21.876 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: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -308.707530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.707530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.707530 (E_RNA) where: Base-Base interactions energy: -205.843 where: short stacking energy: -94.290 Base-Backbone interact. energy: 0.467 local terms energy: -103.331097 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -13.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -225.787570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.787570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.787570 (E_RNA) where: Base-Base interactions energy: -129.128 where: short stacking energy: -72.280 Base-Backbone interact. energy: -0.562 local terms energy: -96.097261 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -8.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -551.257435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.257435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.257435 (E_RNA) where: Base-Base interactions energy: -381.182 where: short stacking energy: -158.896 Base-Backbone interact. energy: -0.090 local terms energy: -169.986198 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -43.649 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: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -540.297915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.297915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.297915 (E_RNA) where: Base-Base interactions energy: -379.275 where: short stacking energy: -155.837 Base-Backbone interact. energy: -0.461 local terms energy: -160.562293 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -492.928614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.928614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.928614 (E_RNA) where: Base-Base interactions energy: -339.836 where: short stacking energy: -145.376 Base-Backbone interact. energy: 0.035 local terms energy: -153.127841 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -483.982885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.982885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.982885 (E_RNA) where: Base-Base interactions energy: -335.653 where: short stacking energy: -137.533 Base-Backbone interact. energy: -0.704 local terms energy: -147.626099 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -402.197048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.197048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.197048 (E_RNA) where: Base-Base interactions energy: -263.857 where: short stacking energy: -120.279 Base-Backbone interact. energy: -0.258 local terms energy: -138.082214 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -27.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -475.213067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.213067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.213067 (E_RNA) where: Base-Base interactions energy: -336.193 where: short stacking energy: -144.204 Base-Backbone interact. energy: -0.432 local terms energy: -138.587775 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -409.535032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.535032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.535032 (E_RNA) where: Base-Base interactions energy: -285.327 where: short stacking energy: -116.796 Base-Backbone interact. energy: -0.664 local terms energy: -123.543920 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -27.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -303.680951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.680951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.680951 (E_RNA) where: Base-Base interactions energy: -191.588 where: short stacking energy: -96.636 Base-Backbone interact. energy: 0.253 local terms energy: -112.345258 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -18.183 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: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -304.501597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.501597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.501597 (E_RNA) where: Base-Base interactions energy: -183.346 where: short stacking energy: -81.303 Base-Backbone interact. energy: -0.827 local terms energy: -120.329323 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -18.529 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: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -222.584467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.584467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.584467 (E_RNA) where: Base-Base interactions energy: -119.446 where: short stacking energy: -62.583 Base-Backbone interact. energy: 0.297 local terms energy: -103.435316 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -7.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -552.189033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.189033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.189033 (E_RNA) where: Base-Base interactions energy: -381.495 where: short stacking energy: -153.456 Base-Backbone interact. energy: -0.485 local terms energy: -170.209255 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -531.331143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.331143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.331143 (E_RNA) where: Base-Base interactions energy: -362.882 where: short stacking energy: -155.673 Base-Backbone interact. energy: -0.429 local terms energy: -168.020249 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -504.587826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.587826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.587826 (E_RNA) where: Base-Base interactions energy: -337.867 where: short stacking energy: -158.207 Base-Backbone interact. energy: -0.008 local terms energy: -166.712803 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -489.902485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.902485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.902485 (E_RNA) where: Base-Base interactions energy: -345.692 where: short stacking energy: -149.306 Base-Backbone interact. energy: -1.148 local terms energy: -143.062923 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -42.045 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: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -403.023284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.023284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.023284 (E_RNA) where: Base-Base interactions energy: -267.258 where: short stacking energy: -130.420 Base-Backbone interact. energy: -0.453 local terms energy: -135.311546 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -405.935675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.935675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.935675 (E_RNA) where: Base-Base interactions energy: -274.555 where: short stacking energy: -117.354 Base-Backbone interact. energy: -0.221 local terms energy: -131.159670 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -25.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -423.696936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.696936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.696936 (E_RNA) where: Base-Base interactions energy: -284.183 where: short stacking energy: -131.337 Base-Backbone interact. energy: -0.057 local terms energy: -139.457510 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -35.909 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: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -306.466355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.466355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.466355 (E_RNA) where: Base-Base interactions energy: -203.365 where: short stacking energy: -87.613 Base-Backbone interact. energy: 0.628 local terms energy: -103.730213 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -17.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -290.752569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.752569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.752569 (E_RNA) where: Base-Base interactions energy: -190.830 where: short stacking energy: -81.716 Base-Backbone interact. energy: 1.021 local terms energy: -100.943785 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -4.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -214.478804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.478804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.478804 (E_RNA) where: Base-Base interactions energy: -116.055 where: short stacking energy: -46.309 Base-Backbone interact. energy: -1.103 local terms energy: -97.320639 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: 0.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -542.759549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.759549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.759549 (E_RNA) where: Base-Base interactions energy: -382.434 where: short stacking energy: -171.434 Base-Backbone interact. energy: -0.174 local terms energy: -160.151190 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -534.412752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.412752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.412752 (E_RNA) where: Base-Base interactions energy: -377.305 where: short stacking energy: -154.615 Base-Backbone interact. energy: -0.016 local terms energy: -157.092109 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -508.769898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.769898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.769898 (E_RNA) where: Base-Base interactions energy: -348.399 where: short stacking energy: -165.914 Base-Backbone interact. energy: -0.545 local terms energy: -159.826366 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -479.931799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.931799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.931799 (E_RNA) where: Base-Base interactions energy: -342.054 where: short stacking energy: -150.613 Base-Backbone interact. energy: 0.079 local terms energy: -137.956192 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -44.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -401.231176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.231176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.231176 (E_RNA) where: Base-Base interactions energy: -279.099 where: short stacking energy: -125.634 Base-Backbone interact. energy: -0.321 local terms energy: -121.811690 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -30.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -393.352194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.352194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.352194 (E_RNA) where: Base-Base interactions energy: -258.432 where: short stacking energy: -117.015 Base-Backbone interact. energy: -0.233 local terms energy: -134.686924 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -32.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -323.842737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.842737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.842737 (E_RNA) where: Base-Base interactions energy: -205.989 where: short stacking energy: -100.570 Base-Backbone interact. energy: -0.118 local terms energy: -117.735305 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -14.688 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: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -421.031928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.031928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.031928 (E_RNA) where: Base-Base interactions energy: -281.132 where: short stacking energy: -119.250 Base-Backbone interact. energy: -0.554 local terms energy: -139.345760 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -29.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -273.645550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.645550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.645550 (E_RNA) where: Base-Base interactions energy: -159.816 where: short stacking energy: -66.154 Base-Backbone interact. energy: -0.365 local terms energy: -113.464068 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -7.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -205.393102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.393102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.393102 (E_RNA) where: Base-Base interactions energy: -123.063 where: short stacking energy: -54.393 Base-Backbone interact. energy: -0.588 local terms energy: -81.742598 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -7.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -539.556203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.556203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.556203 (E_RNA) where: Base-Base interactions energy: -377.983 where: short stacking energy: -165.729 Base-Backbone interact. energy: -0.673 local terms energy: -160.900579 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -533.473416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.473416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.473416 (E_RNA) where: Base-Base interactions energy: -373.054 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.082 local terms energy: -160.336743 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -47.444 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: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -516.951791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.951791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.951791 (E_RNA) where: Base-Base interactions energy: -363.961 where: short stacking energy: -157.694 Base-Backbone interact. energy: -0.158 local terms energy: -152.832466 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -493.102713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.102713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.102713 (E_RNA) where: Base-Base interactions energy: -334.885 where: short stacking energy: -143.718 Base-Backbone interact. energy: -0.042 local terms energy: -158.175263 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -405.249704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.249704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.249704 (E_RNA) where: Base-Base interactions energy: -258.894 where: short stacking energy: -123.440 Base-Backbone interact. energy: -0.097 local terms energy: -146.258798 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -391.467589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.467589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.467589 (E_RNA) where: Base-Base interactions energy: -247.542 where: short stacking energy: -119.601 Base-Backbone interact. energy: 0.165 local terms energy: -144.090462 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -35.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -308.684002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.684002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.684002 (E_RNA) where: Base-Base interactions energy: -208.511 where: short stacking energy: -97.868 Base-Backbone interact. energy: -0.241 local terms energy: -99.932219 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -19.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -385.057641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.057641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.057641 (E_RNA) where: Base-Base interactions energy: -267.959 where: short stacking energy: -99.681 Base-Backbone interact. energy: -0.572 local terms energy: -116.526251 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -16.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -295.124693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.124693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.124693 (E_RNA) where: Base-Base interactions energy: -196.130 where: short stacking energy: -84.302 Base-Backbone interact. energy: -0.580 local terms energy: -98.413955 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -13.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -244.161325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.161325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.161325 (E_RNA) where: Base-Base interactions energy: -138.656 where: short stacking energy: -81.663 Base-Backbone interact. energy: -0.156 local terms energy: -105.349186 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -13.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -544.469472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.469472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.469472 (E_RNA) where: Base-Base interactions energy: -378.099 where: short stacking energy: -151.375 Base-Backbone interact. energy: -1.731 local terms energy: -164.640124 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -539.112021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.112021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.112021 (E_RNA) where: Base-Base interactions energy: -369.626 where: short stacking energy: -150.676 Base-Backbone interact. energy: -0.079 local terms energy: -169.407157 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -511.311468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.311468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.311468 (E_RNA) where: Base-Base interactions energy: -358.752 where: short stacking energy: -145.856 Base-Backbone interact. energy: -0.769 local terms energy: -151.790511 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -482.356154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.356154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.356154 (E_RNA) where: Base-Base interactions energy: -331.178 where: short stacking energy: -157.480 Base-Backbone interact. energy: -0.142 local terms energy: -151.036343 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -412.715000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.715000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.715000 (E_RNA) where: Base-Base interactions energy: -270.522 where: short stacking energy: -115.928 Base-Backbone interact. energy: -0.594 local terms energy: -141.599502 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -402.539475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.539475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.539475 (E_RNA) where: Base-Base interactions energy: -270.465 where: short stacking energy: -132.405 Base-Backbone interact. energy: -0.020 local terms energy: -132.055187 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -309.098447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.098447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.098447 (E_RNA) where: Base-Base interactions energy: -203.455 where: short stacking energy: -86.211 Base-Backbone interact. energy: -0.420 local terms energy: -105.223568 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -12.456 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: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -343.236399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.236399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.236399 (E_RNA) where: Base-Base interactions energy: -232.636 where: short stacking energy: -94.680 Base-Backbone interact. energy: 1.976 local terms energy: -112.576819 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -22.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -279.735459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.735459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.735459 (E_RNA) where: Base-Base interactions energy: -175.599 where: short stacking energy: -82.983 Base-Backbone interact. energy: -0.300 local terms energy: -103.836596 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -12.381 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: 478 Temperature: 1.350000 Total energy: -231.806648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.806648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.806648 (E_RNA) where: Base-Base interactions energy: -120.099 where: short stacking energy: -56.730 Base-Backbone interact. energy: 0.918 local terms energy: -112.625495 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -5.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -540.767381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.767381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.767381 (E_RNA) where: Base-Base interactions energy: -376.601 where: short stacking energy: -160.262 Base-Backbone interact. energy: -0.553 local terms energy: -163.613471 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -529.687227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.687227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.687227 (E_RNA) where: Base-Base interactions energy: -366.548 where: short stacking energy: -161.944 Base-Backbone interact. energy: -0.388 local terms energy: -162.751622 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -44.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -528.182969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.182969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.182969 (E_RNA) where: Base-Base interactions energy: -376.044 where: short stacking energy: -159.638 Base-Backbone interact. energy: -0.567 local terms energy: -151.571652 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -25.457 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: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -484.217055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.217055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.217055 (E_RNA) where: Base-Base interactions energy: -329.288 where: short stacking energy: -155.072 Base-Backbone interact. energy: -0.350 local terms energy: -154.578683 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -38.956 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: 479 Temperature: 1.100000 Total energy: -412.757484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.757484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.757484 (E_RNA) where: Base-Base interactions energy: -278.907 where: short stacking energy: -127.996 Base-Backbone interact. energy: -0.089 local terms energy: -133.761624 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -35.214 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: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -388.390926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.390926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.390926 (E_RNA) where: Base-Base interactions energy: -256.081 where: short stacking energy: -122.972 Base-Backbone interact. energy: 0.919 local terms energy: -133.229326 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -31.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -326.308076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.308076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.308076 (E_RNA) where: Base-Base interactions energy: -194.219 where: short stacking energy: -88.179 Base-Backbone interact. energy: -0.454 local terms energy: -131.634902 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -355.271454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.271454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.271454 (E_RNA) where: Base-Base interactions energy: -251.181 where: short stacking energy: -112.261 Base-Backbone interact. energy: -0.301 local terms energy: -103.789848 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -27.543 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: 479 Temperature: 1.300000 Total energy: -268.727000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.727000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.727000 (E_RNA) where: Base-Base interactions energy: -174.255 where: short stacking energy: -80.758 Base-Backbone interact. energy: -0.439 local terms energy: -94.033425 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -10.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -226.796954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.796954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.796954 (E_RNA) where: Base-Base interactions energy: -135.764 where: short stacking energy: -75.799 Base-Backbone interact. energy: -0.831 local terms energy: -90.201724 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -6.591 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: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -543.110891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.110891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.110891 (E_RNA) where: Base-Base interactions energy: -373.463 where: short stacking energy: -154.880 Base-Backbone interact. energy: -0.162 local terms energy: -169.485748 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -514.087099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.087099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.087099 (E_RNA) where: Base-Base interactions energy: -358.208 where: short stacking energy: -149.552 Base-Backbone interact. energy: -0.696 local terms energy: -155.183074 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -40.109 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: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -533.303613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.303613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.303613 (E_RNA) where: Base-Base interactions energy: -365.933 where: short stacking energy: -158.085 Base-Backbone interact. energy: -1.487 local terms energy: -165.882917 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -478.366017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.366017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.366017 (E_RNA) where: Base-Base interactions energy: -328.032 where: short stacking energy: -155.224 Base-Backbone interact. energy: -0.758 local terms energy: -149.575801 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -442.679972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.679972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.679972 (E_RNA) where: Base-Base interactions energy: -296.752 where: short stacking energy: -132.342 Base-Backbone interact. energy: -0.143 local terms energy: -145.784402 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -401.347723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.347723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.347723 (E_RNA) where: Base-Base interactions energy: -254.857 where: short stacking energy: -131.035 Base-Backbone interact. energy: -0.096 local terms energy: -146.395276 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -432.096207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.096207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.096207 (E_RNA) where: Base-Base interactions energy: -295.815 where: short stacking energy: -115.406 Base-Backbone interact. energy: -0.287 local terms energy: -135.994583 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -30.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -299.177710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.177710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.177710 (E_RNA) where: Base-Base interactions energy: -181.494 where: short stacking energy: -84.916 Base-Backbone interact. energy: 1.466 local terms energy: -119.149376 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -13.056 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: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -252.162397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.162397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.162397 (E_RNA) where: Base-Base interactions energy: -136.699 where: short stacking energy: -71.262 Base-Backbone interact. energy: 0.257 local terms energy: -115.720975 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -9.459 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: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -285.198364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.198364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.198364 (E_RNA) where: Base-Base interactions energy: -184.508 where: short stacking energy: -83.859 Base-Backbone interact. energy: -0.628 local terms energy: -100.062313 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -14.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -551.668564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.668564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.668564 (E_RNA) where: Base-Base interactions energy: -389.343 where: short stacking energy: -165.563 Base-Backbone interact. energy: -0.282 local terms energy: -162.044336 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -530.002831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.002831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.002831 (E_RNA) where: Base-Base interactions energy: -367.178 where: short stacking energy: -159.669 Base-Backbone interact. energy: -0.067 local terms energy: -162.757324 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -509.447580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.447580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.447580 (E_RNA) where: Base-Base interactions energy: -355.640 where: short stacking energy: -157.573 Base-Backbone interact. energy: -0.007 local terms energy: -153.800203 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -471.060281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.060281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.060281 (E_RNA) where: Base-Base interactions energy: -326.802 where: short stacking energy: -144.736 Base-Backbone interact. energy: -1.105 local terms energy: -143.153473 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -42.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -430.087410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.087410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.087410 (E_RNA) where: Base-Base interactions energy: -283.427 where: short stacking energy: -127.273 Base-Backbone interact. energy: -0.293 local terms energy: -146.367559 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -30.983 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: 481 Temperature: 1.150000 Total energy: -445.716194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.716194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.716194 (E_RNA) where: Base-Base interactions energy: -311.684 where: short stacking energy: -131.696 Base-Backbone interact. energy: -1.165 local terms energy: -132.867695 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -30.186 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: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -383.000361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.000361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.000361 (E_RNA) where: Base-Base interactions energy: -239.232 where: short stacking energy: -126.609 Base-Backbone interact. energy: -0.755 local terms energy: -143.012976 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -224.388001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.388001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.388001 (E_RNA) where: Base-Base interactions energy: -109.391 where: short stacking energy: -65.349 Base-Backbone interact. energy: 1.795 local terms energy: -116.792640 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -11.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -299.308964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.308964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.308964 (E_RNA) where: Base-Base interactions energy: -194.241 where: short stacking energy: -88.354 Base-Backbone interact. energy: -1.514 local terms energy: -103.553835 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -14.865 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: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -227.081733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.081733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.081733 (E_RNA) where: Base-Base interactions energy: -131.981 where: short stacking energy: -61.270 Base-Backbone interact. energy: 2.630 local terms energy: -97.730638 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -1.665 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: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -543.912928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.912928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.912928 (E_RNA) where: Base-Base interactions energy: -371.767 where: short stacking energy: -155.611 Base-Backbone interact. energy: -0.390 local terms energy: -171.756332 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -533.157733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.157733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.157733 (E_RNA) where: Base-Base interactions energy: -374.560 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.187 local terms energy: -158.411242 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -506.559536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.559536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.559536 (E_RNA) where: Base-Base interactions energy: -343.999 where: short stacking energy: -155.195 Base-Backbone interact. energy: 0.240 local terms energy: -162.800514 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -483.553603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.553603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.553603 (E_RNA) where: Base-Base interactions energy: -319.422 where: short stacking energy: -145.744 Base-Backbone interact. energy: 0.365 local terms energy: -164.496297 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -462.623315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.623315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.623315 (E_RNA) where: Base-Base interactions energy: -312.407 where: short stacking energy: -131.829 Base-Backbone interact. energy: -2.117 local terms energy: -148.099930 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -36.237 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: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -424.302115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.302115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.302115 (E_RNA) where: Base-Base interactions energy: -282.413 where: short stacking energy: -132.162 Base-Backbone interact. energy: 0.336 local terms energy: -142.224877 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -36.322 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: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -366.441968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.441968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.441968 (E_RNA) where: Base-Base interactions energy: -240.108 where: short stacking energy: -112.134 Base-Backbone interact. energy: 0.794 local terms energy: -127.128205 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -32.094 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: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -244.949500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.949500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.949500 (E_RNA) where: Base-Base interactions energy: -141.269 where: short stacking energy: -76.343 Base-Backbone interact. energy: -0.007 local terms energy: -103.673252 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -8.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -291.958432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.958432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.958432 (E_RNA) where: Base-Base interactions energy: -182.167 where: short stacking energy: -83.012 Base-Backbone interact. energy: 1.203 local terms energy: -110.994800 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -19.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -229.450003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.450003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.450003 (E_RNA) where: Base-Base interactions energy: -133.835 where: short stacking energy: -65.575 Base-Backbone interact. energy: -0.115 local terms energy: -95.499606 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -7.335 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: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -538.801907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.801907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.801907 (E_RNA) where: Base-Base interactions energy: -376.797 where: short stacking energy: -172.989 Base-Backbone interact. energy: -0.126 local terms energy: -161.879107 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -47.959 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: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -522.442020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.442020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.442020 (E_RNA) where: Base-Base interactions energy: -362.867 where: short stacking energy: -150.304 Base-Backbone interact. energy: -0.952 local terms energy: -158.622906 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -494.334436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.334436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.334436 (E_RNA) where: Base-Base interactions energy: -342.459 where: short stacking energy: -151.609 Base-Backbone interact. energy: -1.323 local terms energy: -150.552190 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -40.696 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: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -480.974420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.974420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.974420 (E_RNA) where: Base-Base interactions energy: -328.804 where: short stacking energy: -153.893 Base-Backbone interact. energy: -0.684 local terms energy: -151.485644 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -44.512 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: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -453.665197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.665197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.665197 (E_RNA) where: Base-Base interactions energy: -317.510 where: short stacking energy: -135.794 Base-Backbone interact. energy: -1.986 local terms energy: -134.169197 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -35.575 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: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -388.140929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.140929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.140929 (E_RNA) where: Base-Base interactions energy: -253.246 where: short stacking energy: -122.659 Base-Backbone interact. energy: -0.366 local terms energy: -134.529043 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -29.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -375.979217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.979217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.979217 (E_RNA) where: Base-Base interactions energy: -236.128 where: short stacking energy: -108.369 Base-Backbone interact. energy: -0.924 local terms energy: -138.926616 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -294.683063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.683063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.683063 (E_RNA) where: Base-Base interactions energy: -190.879 where: short stacking energy: -83.084 Base-Backbone interact. energy: -0.375 local terms energy: -103.428386 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -10.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -244.088321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.088321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.088321 (E_RNA) where: Base-Base interactions energy: -136.740 where: short stacking energy: -71.427 Base-Backbone interact. energy: -0.105 local terms energy: -107.242972 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -16.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -267.202672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.202672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.202672 (E_RNA) where: Base-Base interactions energy: -164.241 where: short stacking energy: -72.599 Base-Backbone interact. energy: -0.419 local terms energy: -102.542307 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -12.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -546.699978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.699978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.699978 (E_RNA) where: Base-Base interactions energy: -381.238 where: short stacking energy: -160.820 Base-Backbone interact. energy: -0.157 local terms energy: -165.305318 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -522.247357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.247357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.247357 (E_RNA) where: Base-Base interactions energy: -374.720 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.345 local terms energy: -147.182703 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -43.416 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: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -494.863873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.863873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.863873 (E_RNA) where: Base-Base interactions energy: -349.148 where: short stacking energy: -154.764 Base-Backbone interact. energy: -0.007 local terms energy: -145.709477 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -465.216423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.216423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.216423 (E_RNA) where: Base-Base interactions energy: -318.109 where: short stacking energy: -130.573 Base-Backbone interact. energy: -0.026 local terms energy: -147.081898 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -492.439057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.439057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.439057 (E_RNA) where: Base-Base interactions energy: -336.038 where: short stacking energy: -142.453 Base-Backbone interact. energy: -0.594 local terms energy: -155.807178 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -391.955045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.955045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.955045 (E_RNA) where: Base-Base interactions energy: -246.717 where: short stacking energy: -123.570 Base-Backbone interact. energy: -0.087 local terms energy: -145.150891 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -364.399435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.399435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.399435 (E_RNA) where: Base-Base interactions energy: -230.415 where: short stacking energy: -111.682 Base-Backbone interact. energy: -0.449 local terms energy: -133.535926 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -27.993 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: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -317.472379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.472379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.472379 (E_RNA) where: Base-Base interactions energy: -190.326 where: short stacking energy: -105.617 Base-Backbone interact. energy: 3.098 local terms energy: -130.244347 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -19.810 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: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -318.597478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.597478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.597478 (E_RNA) where: Base-Base interactions energy: -202.730 where: short stacking energy: -94.435 Base-Backbone interact. energy: -0.644 local terms energy: -115.223517 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -19.390 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: 484 Temperature: 1.350000 Total energy: -242.884087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.884087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.884087 (E_RNA) where: Base-Base interactions energy: -138.391 where: short stacking energy: -70.879 Base-Backbone interact. energy: 0.717 local terms energy: -105.209557 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -7.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -543.452770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.452770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.452770 (E_RNA) where: Base-Base interactions energy: -375.957 where: short stacking energy: -158.659 Base-Backbone interact. energy: -0.707 local terms energy: -166.788366 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -528.333510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.333510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.333510 (E_RNA) where: Base-Base interactions energy: -370.928 where: short stacking energy: -157.158 Base-Backbone interact. energy: -0.810 local terms energy: -156.595467 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -495.434749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.434749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.434749 (E_RNA) where: Base-Base interactions energy: -334.865 where: short stacking energy: -145.239 Base-Backbone interact. energy: -0.245 local terms energy: -160.324974 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -42.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -510.399086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.399086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.399086 (E_RNA) where: Base-Base interactions energy: -368.055 where: short stacking energy: -140.500 Base-Backbone interact. energy: -0.479 local terms energy: -141.865237 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -38.792 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: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -454.171523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.171523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.171523 (E_RNA) where: Base-Base interactions energy: -317.907 where: short stacking energy: -132.839 Base-Backbone interact. energy: -0.042 local terms energy: -136.222497 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -39.621 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: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -385.915532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.915532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.915532 (E_RNA) where: Base-Base interactions energy: -260.502 where: short stacking energy: -126.471 Base-Backbone interact. energy: -0.387 local terms energy: -125.026665 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -31.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -375.888456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.888456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.888456 (E_RNA) where: Base-Base interactions energy: -250.015 where: short stacking energy: -111.945 Base-Backbone interact. energy: -0.180 local terms energy: -125.692874 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -322.424741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.424741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.424741 (E_RNA) where: Base-Base interactions energy: -199.935 where: short stacking energy: -105.112 Base-Backbone interact. energy: -0.784 local terms energy: -121.706068 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -29.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -297.030142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.030142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.030142 (E_RNA) where: Base-Base interactions energy: -185.781 where: short stacking energy: -79.040 Base-Backbone interact. energy: -0.911 local terms energy: -110.338290 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -14.675 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: 10, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -225.540451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.540451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.540451 (E_RNA) where: Base-Base interactions energy: -130.745 where: short stacking energy: -68.257 Base-Backbone interact. energy: -0.520 local terms energy: -94.275124 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: 1.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -538.792516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.792516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.792516 (E_RNA) where: Base-Base interactions energy: -376.508 where: short stacking energy: -157.194 Base-Backbone interact. energy: -0.127 local terms energy: -162.157234 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -534.572703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.572703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.572703 (E_RNA) where: Base-Base interactions energy: -376.878 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.158 local terms energy: -157.536654 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -44.105 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: 3, replica: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -530.202994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.202994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.202994 (E_RNA) where: Base-Base interactions energy: -373.567 where: short stacking energy: -151.356 Base-Backbone interact. energy: -0.170 local terms energy: -156.465635 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -490.414775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.414775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.414775 (E_RNA) where: Base-Base interactions energy: -344.301 where: short stacking energy: -148.130 Base-Backbone interact. energy: -1.412 local terms energy: -144.701058 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -33.168 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: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -460.486367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.486367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.486367 (E_RNA) where: Base-Base interactions energy: -311.243 where: short stacking energy: -144.178 Base-Backbone interact. energy: -0.041 local terms energy: -149.202205 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -43.401 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: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -391.742794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.742794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.742794 (E_RNA) where: Base-Base interactions energy: -270.499 where: short stacking energy: -107.200 Base-Backbone interact. energy: 0.786 local terms energy: -122.030428 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -26.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -395.802314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.802314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.802314 (E_RNA) where: Base-Base interactions energy: -264.138 where: short stacking energy: -139.334 Base-Backbone interact. energy: -0.354 local terms energy: -131.310341 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -17.595 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: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -339.247377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.247377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.247377 (E_RNA) where: Base-Base interactions energy: -233.927 where: short stacking energy: -101.563 Base-Backbone interact. energy: 1.128 local terms energy: -106.447829 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -17.786 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: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -300.699733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.699733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.699733 (E_RNA) where: Base-Base interactions energy: -177.524 where: short stacking energy: -90.386 Base-Backbone interact. energy: -0.449 local terms energy: -122.726890 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -18.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -242.761966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.761966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.761966 (E_RNA) where: Base-Base interactions energy: -138.938 where: short stacking energy: -69.234 Base-Backbone interact. energy: -0.028 local terms energy: -103.795374 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -16.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -546.993016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.993016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.993016 (E_RNA) where: Base-Base interactions energy: -373.148 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.708 local terms energy: -173.137055 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -552.180930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.180930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.180930 (E_RNA) where: Base-Base interactions energy: -386.530 where: short stacking energy: -172.420 Base-Backbone interact. energy: -0.390 local terms energy: -165.261061 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -541.562745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.562745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.562745 (E_RNA) where: Base-Base interactions energy: -377.108 where: short stacking energy: -154.040 Base-Backbone interact. energy: -0.524 local terms energy: -163.930033 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -486.396294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.396294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.396294 (E_RNA) where: Base-Base interactions energy: -354.193 where: short stacking energy: -139.992 Base-Backbone interact. energy: -1.939 local terms energy: -130.264850 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -478.072788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.072788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.072788 (E_RNA) where: Base-Base interactions energy: -328.057 where: short stacking energy: -146.373 Base-Backbone interact. energy: -0.048 local terms energy: -149.967829 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -443.145035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.145035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.145035 (E_RNA) where: Base-Base interactions energy: -307.290 where: short stacking energy: -138.206 Base-Backbone interact. energy: -0.638 local terms energy: -135.217098 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -375.235555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.235555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.235555 (E_RNA) where: Base-Base interactions energy: -245.937 where: short stacking energy: -121.568 Base-Backbone interact. energy: -1.078 local terms energy: -128.220589 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -6.215 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -311.434537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.434537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.434537 (E_RNA) where: Base-Base interactions energy: -194.514 where: short stacking energy: -93.782 Base-Backbone interact. energy: -0.259 local terms energy: -116.661017 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -19.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -360.748788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.748788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.748788 (E_RNA) where: Base-Base interactions energy: -234.063 where: short stacking energy: -105.134 Base-Backbone interact. energy: -0.454 local terms energy: -126.231912 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -21.835 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: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -300.221121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.221121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.221121 (E_RNA) where: Base-Base interactions energy: -197.486 where: short stacking energy: -85.097 Base-Backbone interact. energy: -0.270 local terms energy: -102.464776 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -14.836 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: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -547.023839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.023839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.023839 (E_RNA) where: Base-Base interactions energy: -375.948 where: short stacking energy: -168.366 Base-Backbone interact. energy: -0.929 local terms energy: -170.147525 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -47.197 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: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -527.009549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.009549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.009549 (E_RNA) where: Base-Base interactions energy: -368.851 where: short stacking energy: -149.155 Base-Backbone interact. energy: -0.098 local terms energy: -158.059645 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -527.321055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.321055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.321055 (E_RNA) where: Base-Base interactions energy: -366.720 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.341 local terms energy: -160.260813 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -487.799417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.799417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.799417 (E_RNA) where: Base-Base interactions energy: -343.177 where: short stacking energy: -142.206 Base-Backbone interact. energy: -0.599 local terms energy: -144.023352 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -33.123 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: 488 Temperature: 1.100000 Total energy: -435.679373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.679373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.679373 (E_RNA) where: Base-Base interactions energy: -289.005 where: short stacking energy: -129.802 Base-Backbone interact. energy: -0.513 local terms energy: -146.161227 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -457.485969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.485969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.485969 (E_RNA) where: Base-Base interactions energy: -313.804 where: short stacking energy: -134.715 Base-Backbone interact. energy: 3.341 local terms energy: -147.022864 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -374.255741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.255741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.255741 (E_RNA) where: Base-Base interactions energy: -268.754 where: short stacking energy: -122.927 Base-Backbone interact. energy: -0.225 local terms energy: -105.277062 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -26.977 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: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -326.819029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.819029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.819029 (E_RNA) where: Base-Base interactions energy: -223.198 where: short stacking energy: -92.046 Base-Backbone interact. energy: -0.087 local terms energy: -103.533349 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -19.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -347.855934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.855934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.855934 (E_RNA) where: Base-Base interactions energy: -224.223 where: short stacking energy: -93.764 Base-Backbone interact. energy: -0.251 local terms energy: -123.382299 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -21.537 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: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -281.822976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.822976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.822976 (E_RNA) where: Base-Base interactions energy: -181.081 where: short stacking energy: -82.317 Base-Backbone interact. energy: -0.621 local terms energy: -100.120469 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -14.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -541.099941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.099941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.099941 (E_RNA) where: Base-Base interactions energy: -376.176 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.150 local terms energy: -164.773741 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -513.554094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.554094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.554094 (E_RNA) where: Base-Base interactions energy: -356.384 where: short stacking energy: -154.867 Base-Backbone interact. energy: -0.120 local terms energy: -157.049908 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -25.590 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: 3, replica: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -524.948905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.948905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.948905 (E_RNA) where: Base-Base interactions energy: -373.890 where: short stacking energy: -159.049 Base-Backbone interact. energy: -0.163 local terms energy: -150.895991 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -485.876421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.876421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.876421 (E_RNA) where: Base-Base interactions energy: -347.042 where: short stacking energy: -143.451 Base-Backbone interact. energy: -0.422 local terms energy: -138.413030 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -432.809781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.809781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.809781 (E_RNA) where: Base-Base interactions energy: -294.963 where: short stacking energy: -132.371 Base-Backbone interact. energy: -0.358 local terms energy: -137.488505 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -34.722 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: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -468.561086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.561086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.561086 (E_RNA) where: Base-Base interactions energy: -329.692 where: short stacking energy: -144.051 Base-Backbone interact. energy: -0.024 local terms energy: -138.845473 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -43.116 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: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -384.071012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.071012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.071012 (E_RNA) where: Base-Base interactions energy: -251.301 where: short stacking energy: -124.396 Base-Backbone interact. energy: 0.148 local terms energy: -132.917882 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -42.254 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: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -342.940163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.940163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.940163 (E_RNA) where: Base-Base interactions energy: -231.934 where: short stacking energy: -106.258 Base-Backbone interact. energy: -1.114 local terms energy: -109.892349 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -23.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -303.871726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.871726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.871726 (E_RNA) where: Base-Base interactions energy: -195.575 where: short stacking energy: -86.237 Base-Backbone interact. energy: 0.255 local terms energy: -108.551956 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -6.736 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: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -280.793263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.793263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.793263 (E_RNA) where: Base-Base interactions energy: -185.834 where: short stacking energy: -90.578 Base-Backbone interact. energy: 2.630 local terms energy: -97.589796 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -7.402 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: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -532.321554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.321554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.321554 (E_RNA) where: Base-Base interactions energy: -371.430 where: short stacking energy: -154.255 Base-Backbone interact. energy: 0.055 local terms energy: -160.945829 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -547.679586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.679586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.679586 (E_RNA) where: Base-Base interactions energy: -375.184 where: short stacking energy: -152.091 Base-Backbone interact. energy: -0.362 local terms energy: -172.132837 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -47.094 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: 3, replica: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -523.312957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.312957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.312957 (E_RNA) where: Base-Base interactions energy: -359.395 where: short stacking energy: -155.493 Base-Backbone interact. energy: -0.607 local terms energy: -163.311316 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -486.678012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.678012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.678012 (E_RNA) where: Base-Base interactions energy: -336.124 where: short stacking energy: -148.333 Base-Backbone interact. energy: -0.493 local terms energy: -150.061251 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -483.722804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.722804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.722804 (E_RNA) where: Base-Base interactions energy: -336.990 where: short stacking energy: -153.678 Base-Backbone interact. energy: -0.206 local terms energy: -146.526822 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -407.748547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.748547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.748547 (E_RNA) where: Base-Base interactions energy: -277.509 where: short stacking energy: -116.799 Base-Backbone interact. energy: -0.077 local terms energy: -130.162141 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -32.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -364.741037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.741037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.741037 (E_RNA) where: Base-Base interactions energy: -231.876 where: short stacking energy: -106.421 Base-Backbone interact. energy: 3.914 local terms energy: -136.779291 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -364.638716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.638716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.638716 (E_RNA) where: Base-Base interactions energy: -249.563 where: short stacking energy: -102.239 Base-Backbone interact. energy: -2.137 local terms energy: -112.939551 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -28.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -296.487009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.487009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.487009 (E_RNA) where: Base-Base interactions energy: -178.163 where: short stacking energy: -83.793 Base-Backbone interact. energy: -0.292 local terms energy: -118.032091 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -285.467244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.467244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.467244 (E_RNA) where: Base-Base interactions energy: -181.627 where: short stacking energy: -83.990 Base-Backbone interact. energy: -0.514 local terms energy: -103.326291 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -16.755 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: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -530.170184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.170184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.170184 (E_RNA) where: Base-Base interactions energy: -364.457 where: short stacking energy: -156.188 Base-Backbone interact. energy: -0.007 local terms energy: -165.706089 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -536.279513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.279513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.279513 (E_RNA) where: Base-Base interactions energy: -373.948 where: short stacking energy: -161.174 Base-Backbone interact. energy: -0.392 local terms energy: -161.940319 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -521.286275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.286275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.286275 (E_RNA) where: Base-Base interactions energy: -360.675 where: short stacking energy: -144.338 Base-Backbone interact. energy: -0.115 local terms energy: -160.496310 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -476.018308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.018308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.018308 (E_RNA) where: Base-Base interactions energy: -327.173 where: short stacking energy: -144.626 Base-Backbone interact. energy: -1.414 local terms energy: -147.431865 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -41.952 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: 5, replica: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -467.559079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.559079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.559079 (E_RNA) where: Base-Base interactions energy: -341.718 where: short stacking energy: -151.516 Base-Backbone interact. energy: -0.134 local terms energy: -125.707095 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -30.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -380.735401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.735401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.735401 (E_RNA) where: Base-Base interactions energy: -246.620 where: short stacking energy: -118.655 Base-Backbone interact. energy: -1.303 local terms energy: -132.812753 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -28.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -397.335689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.335689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.335689 (E_RNA) where: Base-Base interactions energy: -266.299 where: short stacking energy: -127.770 Base-Backbone interact. energy: 0.397 local terms energy: -131.434141 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -33.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -337.873980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.873980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.873980 (E_RNA) where: Base-Base interactions energy: -202.358 where: short stacking energy: -106.954 Base-Backbone interact. energy: -0.116 local terms energy: -135.399944 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -25.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -300.309392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.309392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.309392 (E_RNA) where: Base-Base interactions energy: -184.542 where: short stacking energy: -76.498 Base-Backbone interact. energy: -0.351 local terms energy: -115.416179 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -15.301 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: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -292.670662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.670662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.670662 (E_RNA) where: Base-Base interactions energy: -184.616 where: short stacking energy: -90.236 Base-Backbone interact. energy: -0.183 local terms energy: -107.871291 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -18.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -546.138884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.138884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.138884 (E_RNA) where: Base-Base interactions energy: -375.108 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.331 local terms energy: -170.699862 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -524.187152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.187152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.187152 (E_RNA) where: Base-Base interactions energy: -376.679 where: short stacking energy: -162.111 Base-Backbone interact. energy: -0.138 local terms energy: -147.370093 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -521.367167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.367167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.367167 (E_RNA) where: Base-Base interactions energy: -364.951 where: short stacking energy: -146.124 Base-Backbone interact. energy: -0.098 local terms energy: -156.318403 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -472.063340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.063340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.063340 (E_RNA) where: Base-Base interactions energy: -320.912 where: short stacking energy: -145.280 Base-Backbone interact. energy: -0.821 local terms energy: -150.330683 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -476.578100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.578100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.578100 (E_RNA) where: Base-Base interactions energy: -339.695 where: short stacking energy: -142.021 Base-Backbone interact. energy: -1.395 local terms energy: -135.487594 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -34.573 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: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -378.606244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.606244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.606244 (E_RNA) where: Base-Base interactions energy: -245.772 where: short stacking energy: -113.490 Base-Backbone interact. energy: -0.671 local terms energy: -132.162443 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -406.268863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.268863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.268863 (E_RNA) where: Base-Base interactions energy: -268.560 where: short stacking energy: -104.939 Base-Backbone interact. energy: 0.946 local terms energy: -138.655059 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -315.013941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.013941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.013941 (E_RNA) where: Base-Base interactions energy: -214.338 where: short stacking energy: -92.477 Base-Backbone interact. energy: 1.465 local terms energy: -102.140538 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -10.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -307.264256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.264256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.264256 (E_RNA) where: Base-Base interactions energy: -195.398 where: short stacking energy: -83.579 Base-Backbone interact. energy: -1.572 local terms energy: -110.294421 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -12.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -291.559957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.559957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.559957 (E_RNA) where: Base-Base interactions energy: -191.905 where: short stacking energy: -83.035 Base-Backbone interact. energy: -0.134 local terms energy: -99.520140 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -22.554 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: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -543.574886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.574886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.574886 (E_RNA) where: Base-Base interactions energy: -389.804 where: short stacking energy: -169.390 Base-Backbone interact. energy: -0.350 local terms energy: -153.421376 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -537.441988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.441988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.441988 (E_RNA) where: Base-Base interactions energy: -370.277 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.086 local terms energy: -167.078425 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -50.630 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: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -518.283949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.283949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.283949 (E_RNA) where: Base-Base interactions energy: -370.053 where: short stacking energy: -153.799 Base-Backbone interact. energy: -0.250 local terms energy: -147.980272 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -484.455449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.455449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.455449 (E_RNA) where: Base-Base interactions energy: -333.174 where: short stacking energy: -151.100 Base-Backbone interact. energy: -0.246 local terms energy: -151.035470 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -42.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -460.776205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.776205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.776205 (E_RNA) where: Base-Base interactions energy: -321.961 where: short stacking energy: -139.745 Base-Backbone interact. energy: -0.365 local terms energy: -138.450124 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -32.611 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: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -392.915808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.915808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.915808 (E_RNA) where: Base-Base interactions energy: -255.736 where: short stacking energy: -118.522 Base-Backbone interact. energy: -0.421 local terms energy: -136.758540 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -359.330466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.330466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.330466 (E_RNA) where: Base-Base interactions energy: -231.049 where: short stacking energy: -108.822 Base-Backbone interact. energy: -0.195 local terms energy: -128.086349 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -31.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -294.709183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.709183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.709183 (E_RNA) where: Base-Base interactions energy: -178.743 where: short stacking energy: -92.007 Base-Backbone interact. energy: -0.255 local terms energy: -115.711869 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -18.581 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: 493 Temperature: 1.300000 Total energy: -310.624587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.624587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.624587 (E_RNA) where: Base-Base interactions energy: -196.335 where: short stacking energy: -100.401 Base-Backbone interact. energy: -0.191 local terms energy: -114.098613 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -304.096813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.096813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.096813 (E_RNA) where: Base-Base interactions energy: -193.742 where: short stacking energy: -80.225 Base-Backbone interact. energy: -0.173 local terms energy: -110.181469 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -19.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -531.574665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.574665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.574665 (E_RNA) where: Base-Base interactions energy: -364.079 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.297 local terms energy: -167.199070 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -536.964813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.964813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.964813 (E_RNA) where: Base-Base interactions energy: -381.621 where: short stacking energy: -157.132 Base-Backbone interact. energy: -0.199 local terms energy: -155.145339 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -528.798799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.798799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.798799 (E_RNA) where: Base-Base interactions energy: -367.242 where: short stacking energy: -163.997 Base-Backbone interact. energy: -0.008 local terms energy: -161.549003 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -477.803061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.803061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.803061 (E_RNA) where: Base-Base interactions energy: -324.716 where: short stacking energy: -144.221 Base-Backbone interact. energy: -1.773 local terms energy: -151.314389 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -484.010843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.010843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.010843 (E_RNA) where: Base-Base interactions energy: -341.781 where: short stacking energy: -145.763 Base-Backbone interact. energy: -0.083 local terms energy: -142.146064 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -401.190124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.190124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.190124 (E_RNA) where: Base-Base interactions energy: -270.478 where: short stacking energy: -115.965 Base-Backbone interact. energy: 2.058 local terms energy: -132.769818 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -405.773179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.773179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.773179 (E_RNA) where: Base-Base interactions energy: -271.427 where: short stacking energy: -134.538 Base-Backbone interact. energy: -0.226 local terms energy: -134.120467 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -307.812481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.812481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.812481 (E_RNA) where: Base-Base interactions energy: -188.871 where: short stacking energy: -95.679 Base-Backbone interact. energy: -0.152 local terms energy: -118.789205 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -20.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -307.560943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.560943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.560943 (E_RNA) where: Base-Base interactions energy: -209.704 where: short stacking energy: -96.231 Base-Backbone interact. energy: -0.264 local terms energy: -97.592533 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -19.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -287.931298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.931298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.931298 (E_RNA) where: Base-Base interactions energy: -189.469 where: short stacking energy: -87.897 Base-Backbone interact. energy: 0.918 local terms energy: -99.379899 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -14.004 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: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -540.238601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.238601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.238601 (E_RNA) where: Base-Base interactions energy: -373.027 where: short stacking energy: -171.857 Base-Backbone interact. energy: 0.368 local terms energy: -167.579680 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -528.236204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.236204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.236204 (E_RNA) where: Base-Base interactions energy: -359.454 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.023 local terms energy: -168.759257 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -518.865924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.865924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.865924 (E_RNA) where: Base-Base interactions energy: -376.055 where: short stacking energy: -148.025 Base-Backbone interact. energy: -0.742 local terms energy: -142.068553 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -42.022 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: 4, replica: 2 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -477.096453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.096453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.096453 (E_RNA) where: Base-Base interactions energy: -333.086 where: short stacking energy: -150.279 Base-Backbone interact. energy: -0.717 local terms energy: -143.293608 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -20.990 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: 5, replica: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -482.252396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.252396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.252396 (E_RNA) where: Base-Base interactions energy: -343.191 where: short stacking energy: -153.616 Base-Backbone interact. energy: -1.104 local terms energy: -137.957428 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -31.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -441.507442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.507442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.507442 (E_RNA) where: Base-Base interactions energy: -281.767 where: short stacking energy: -140.952 Base-Backbone interact. energy: -0.998 local terms energy: -158.741855 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -388.756786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.756786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.756786 (E_RNA) where: Base-Base interactions energy: -258.846 where: short stacking energy: -121.523 Base-Backbone interact. energy: -0.950 local terms energy: -128.960681 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -30.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -312.373265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.373265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.373265 (E_RNA) where: Base-Base interactions energy: -193.130 where: short stacking energy: -73.760 Base-Backbone interact. energy: -1.852 local terms energy: -117.391371 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -11.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -304.981162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.981162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.981162 (E_RNA) where: Base-Base interactions energy: -195.007 where: short stacking energy: -94.724 Base-Backbone interact. energy: 5.821 local terms energy: -115.794824 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -21.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -287.035987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.035987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.035987 (E_RNA) where: Base-Base interactions energy: -188.990 where: short stacking energy: -87.006 Base-Backbone interact. energy: -0.615 local terms energy: -97.430595 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -11.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -532.861675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.861675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.861675 (E_RNA) where: Base-Base interactions energy: -372.674 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.604 local terms energy: -159.582870 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -50.212 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: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -529.715548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.715548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.715548 (E_RNA) where: Base-Base interactions energy: -361.459 where: short stacking energy: -157.910 Base-Backbone interact. energy: -0.210 local terms energy: -168.047389 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -530.124077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.124077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.124077 (E_RNA) where: Base-Base interactions energy: -381.004 where: short stacking energy: -148.931 Base-Backbone interact. energy: -0.714 local terms energy: -148.406521 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -489.978370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.978370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.978370 (E_RNA) where: Base-Base interactions energy: -337.216 where: short stacking energy: -149.808 Base-Backbone interact. energy: -0.022 local terms energy: -152.740269 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -488.259679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.259679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.259679 (E_RNA) where: Base-Base interactions energy: -335.712 where: short stacking energy: -147.916 Base-Backbone interact. energy: -0.011 local terms energy: -152.536635 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -46.069 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: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -427.461622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.461622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.461622 (E_RNA) where: Base-Base interactions energy: -300.908 where: short stacking energy: -134.127 Base-Backbone interact. energy: -0.373 local terms energy: -126.180662 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -413.551441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.551441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.551441 (E_RNA) where: Base-Base interactions energy: -288.524 where: short stacking energy: -133.560 Base-Backbone interact. energy: 0.221 local terms energy: -125.248712 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -364.457498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.457498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.457498 (E_RNA) where: Base-Base interactions energy: -252.475 where: short stacking energy: -96.364 Base-Backbone interact. energy: 0.022 local terms energy: -112.003643 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -1.834 tors. eta vs tors. theta energy: -22.765 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: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -298.806460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.806460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.806460 (E_RNA) where: Base-Base interactions energy: -182.139 where: short stacking energy: -78.017 Base-Backbone interact. energy: -0.890 local terms energy: -115.777662 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -10.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -282.039924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.039924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.039924 (E_RNA) where: Base-Base interactions energy: -174.644 where: short stacking energy: -74.459 Base-Backbone interact. energy: 0.490 local terms energy: -107.886137 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -8.713 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) out arg RESULTS//1/QT45-b2524a92_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -549.591615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.591615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.591615 (E_RNA) where: Base-Base interactions energy: -384.844 where: short stacking energy: -166.044 Base-Backbone interact. energy: -0.303 local terms energy: -164.444312 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -530.089948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.089948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.089948 (E_RNA) where: Base-Base interactions energy: -366.435 where: short stacking energy: -154.928 Base-Backbone interact. energy: -0.182 local terms energy: -163.472908 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -511.145502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.145502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.145502 (E_RNA) where: Base-Base interactions energy: -355.058 where: short stacking energy: -161.382 Base-Backbone interact. energy: -0.119 local terms energy: -155.968539 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -44.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -478.745792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.745792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.745792 (E_RNA) where: Base-Base interactions energy: -333.436 where: short stacking energy: -151.295 Base-Backbone interact. energy: 0.563 local terms energy: -145.873218 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -461.972601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.972601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.972601 (E_RNA) where: Base-Base interactions energy: -314.036 where: short stacking energy: -136.592 Base-Backbone interact. energy: -0.197 local terms energy: -147.739095 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -45.248 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: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -432.828235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.828235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.828235 (E_RNA) where: Base-Base interactions energy: -289.599 where: short stacking energy: -138.733 Base-Backbone interact. energy: 0.184 local terms energy: -143.413428 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -419.770906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.770906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.770906 (E_RNA) where: Base-Base interactions energy: -268.467 where: short stacking energy: -129.075 Base-Backbone interact. energy: -0.022 local terms energy: -151.282589 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -355.146008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.146008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.146008 (E_RNA) where: Base-Base interactions energy: -236.046 where: short stacking energy: -105.837 Base-Backbone interact. energy: -1.939 local terms energy: -117.161378 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -22.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -307.140928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.140928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.140928 (E_RNA) where: Base-Base interactions energy: -192.022 where: short stacking energy: -95.119 Base-Backbone interact. energy: -0.381 local terms energy: -114.738680 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -295.145074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.145074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.145074 (E_RNA) where: Base-Base interactions energy: -189.091 where: short stacking energy: -83.001 Base-Backbone interact. energy: -0.615 local terms energy: -105.439623 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -11.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -543.365907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.365907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.365907 (E_RNA) where: Base-Base interactions energy: -379.335 where: short stacking energy: -152.675 Base-Backbone interact. energy: -0.745 local terms energy: -163.285743 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -535.249912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.249912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.249912 (E_RNA) where: Base-Base interactions energy: -365.014 where: short stacking energy: -157.894 Base-Backbone interact. energy: -0.108 local terms energy: -170.127403 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -503.913982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.913982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.913982 (E_RNA) where: Base-Base interactions energy: -338.291 where: short stacking energy: -153.057 Base-Backbone interact. energy: -0.183 local terms energy: -165.439561 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -517.313134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.313134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.313134 (E_RNA) where: Base-Base interactions energy: -373.564 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.086 local terms energy: -143.663450 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -44.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -486.532553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.532553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.532553 (E_RNA) where: Base-Base interactions energy: -330.898 where: short stacking energy: -146.941 Base-Backbone interact. energy: 2.590 local terms energy: -158.225110 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -444.408448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.408448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.408448 (E_RNA) where: Base-Base interactions energy: -290.766 where: short stacking energy: -129.465 Base-Backbone interact. energy: -0.359 local terms energy: -153.282654 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -442.140005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.140005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.140005 (E_RNA) where: Base-Base interactions energy: -311.581 where: short stacking energy: -136.664 Base-Backbone interact. energy: -1.451 local terms energy: -129.107841 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -44.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -303.547297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.547297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.547297 (E_RNA) where: Base-Base interactions energy: -191.521 where: short stacking energy: -93.707 Base-Backbone interact. energy: -0.432 local terms energy: -111.594384 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -20.289 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: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -297.490966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.490966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.490966 (E_RNA) where: Base-Base interactions energy: -186.407 where: short stacking energy: -83.477 Base-Backbone interact. energy: -0.262 local terms energy: -110.821952 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -16.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -298.586012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.586012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.586012 (E_RNA) where: Base-Base interactions energy: -190.747 where: short stacking energy: -93.018 Base-Backbone interact. energy: -0.136 local terms energy: -107.703778 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -15.488 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) DONE DONE DONE DONE DONE DONE DONE DONE